methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate

C20H22N2O5 — CID 90665321

IUPACmethyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-27-20(24)18(13-16-10-6-3-7-11-16)21-19(23)17(14-22(25)26)12-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3,(H,21,23)/t17-,18+/m1/s1
InChIKeyRKTHRRBJFPHWFZ-MSOLQXFVSA-N
MW370.41 g/mol
LogP2.02
Rot. Bonds9

About methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate (PubChem CID 90665321) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate
PubChem CID90665321
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-27-20(24)18(13-16-10-6-3-7-11-16)21-19(23)17(14-22(25)26)12-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3,(H,21,23)/t17-,18+/m1/s1
InChIKeyRKTHRRBJFPHWFZ-MSOLQXFVSA-N
XLogP2.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 147483969
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
CID 88626910
CID 88626910
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate (CID 90665321) is methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate?
The InChIKey is RKTHRRBJFPHWFZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-27-20(24)18(13-16-10-6-3-7-11-16)21-19(23)17(14-22(25)26)12-15-8-4-2-5-9-15/h2-11,17-18H,12-14H2,1H3,(H,21,23)/t17-,18+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate has a molecular weight of 370.41 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 90665321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).