methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate

C27H26Cl2N4O9 — CID 162193199

IUPACmethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2N2O5.C10H12N2O4/c1-26-17(23)14(9-10-5-7-11(8-6-10)21(24)25)20-16(22)15-12(18)3-2-4-13(15)19;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-8,14H,9H2,1H3,(H,20,22);2-5,9H,6,11H2,1H3/t14-;9-/m00/s1
InChIKeyZQPAQYFBMHSVFH-FNADLCRPSA-N
MW621.43 g/mol
LogP4.05
Rot. Bonds10

About methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate

methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate (PubChem CID 162193199) has the molecular formula C27H26Cl2N4O9 and a molecular weight of 621.43 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
PubChem CID162193199
Molecular FormulaC27H26Cl2N4O9
Molecular Weight621.43 g/mol
Exact Mass620.11
IUPAC Namemethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2N2O5.C10H12N2O4/c1-26-17(23)14(9-10-5-7-11(8-6-10)21(24)25)20-16(22)15-12(18)3-2-4-13(15)19;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-8,14H,9H2,1H3,(H,20,22);2-5,9H,6,11H2,1H3/t14-;9-/m00/s1
InChIKeyZQPAQYFBMHSVFH-FNADLCRPSA-N
XLogP4.05
TPSA194.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-nitrophenyl)propanoate
CID 174425160
methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
CID 12044227
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 18406045
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 23383932
methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate
CID 157478198

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate (CID 162193199) is methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is ZQPAQYFBMHSVFH-FNADLCRPSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5.C10H12N2O4/c1-26-17(23)14(9-10-5-7-11(8-6-10)21(24)25)20-16(22)15-12(18)3-2-4-13(15)19;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-8,14H,9H2,1H3,(H,20,22);2-5,9H,6,11H2,1H3/t14-;9-/m00/s1.
What are the key properties of methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate?
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 621.43 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 162193199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).