methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride

C38H55ClN4O15S2 — CID 162081931

IUPACmethyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C1(CCCS(C)(=O)=O)CCC1.COC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.CS(=O)(=O)CCCC1(C(=O)O)CCC1.Cl
InChIInChI=1S/C19H26N2O7S.C10H12N2O4.C9H16O4S.ClH/c1-28-17(22)16(13-14-5-7-15(8-6-14)21(24)25)20-18(23)19(9-3-10-19)11-4-12-29(2,26)27;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;1-14(12,13)7-3-6-9(8(10)11)4-2-5-9;/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,23);2-5,9H,6,11H2,1H3;2-7H2,1H3,(H,10,11);1H
InChIKeyVMEVCZRQWZMFCG-UHFFFAOYSA-N
MW907.46 g/mol
LogP3.92
Rot. Bonds19

About methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride

methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride (PubChem CID 162081931) has the molecular formula C38H55ClN4O15S2 and a molecular weight of 907.46 g/mol. Its IUPAC name is methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride
PubChem CID162081931
Molecular FormulaC38H55ClN4O15S2
Molecular Weight907.46 g/mol
Exact Mass906.28
IUPAC Namemethyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C1(CCCS(C)(=O)=O)CCC1.COC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.CS(=O)(=O)CCCC1(C(=O)O)CCC1.Cl
InChIInChI=1S/C19H26N2O7S.C10H12N2O4.C9H16O4S.ClH/c1-28-17(22)16(13-14-5-7-15(8-6-14)21(24)25)20-18(23)19(9-3-10-19)11-4-12-29(2,26)27;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;1-14(12,13)7-3-6-9(8(10)11)4-2-5-9;/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,23);2-5,9H,6,11H2,1H3;2-7H2,1H3,(H,10,11);1H
InChIKeyVMEVCZRQWZMFCG-UHFFFAOYSA-N
XLogP3.92
TPSA299.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid
CID 157478896
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
CID 158374720
1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate
CID 161051928
methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate
CID 159777865
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
CID 12019596
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate
CID 70082907
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride?
The IUPAC name of methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride (CID 162081931) is methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride?
The canonical SMILES for methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride is COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C1(CCCS(C)(=O)=O)CCC1.COC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.CS(=O)(=O)CCCC1(C(=O)O)CCC1.Cl.
What is the InChIKey of methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride?
The InChIKey is VMEVCZRQWZMFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O7S.C10H12N2O4.C9H16O4S.ClH/c1-28-17(22)16(13-14-5-7-15(8-6-14)21(24)25)20-18(23)19(9-3-10-19)11-4-12-29(2,26)27;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;1-14(12,13)7-3-6-9(8(10)11)4-2-5-9;/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,23);2-5,9H,6,11H2,1H3;2-7H2,1H3,(H,10,11);1H.
What are the key properties of methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride?
methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride has a molecular weight of 907.46 g/mol, XLogP of 3.92, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 162081931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).