methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate

C18H19N3O5 — CID 70115581

IUPACmethyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NCc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-26-18(23)15(9-12-5-3-2-4-6-12)20-11-14-8-7-13(17(19)22)10-16(14)21(24)25/h2-8,10,15,20H,9,11H2,1H3,(H2,19,22)/t15-/m0/s1
InChIKeyLEQOKNMYIAWIFF-HNNXBMFYSA-N
MW357.37 g/mol
LogP1.57
Rot. Bonds8

About methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate

methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate (PubChem CID 70115581) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate
PubChem CID70115581
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namemethyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NCc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-26-18(23)15(9-12-5-3-2-4-6-12)20-11-14-8-7-13(17(19)22)10-16(14)21(24)25/h2-8,10,15,20H,9,11H2,1H3,(H2,19,22)/t15-/m0/s1
InChIKeyLEQOKNMYIAWIFF-HNNXBMFYSA-N
XLogP1.57
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 4808824
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339946
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-ethyl-3-nitrobenzamide
CID 57169483
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155
(2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 68859133
4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide
CID 97330814
methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 100985478
3-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63011266
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate (CID 70115581) is methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NCc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate?
The InChIKey is LEQOKNMYIAWIFF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-26-18(23)15(9-12-5-3-2-4-6-12)20-11-14-8-7-13(17(19)22)10-16(14)21(24)25/h2-8,10,15,20H,9,11H2,1H3,(H2,19,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate?
methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate has a molecular weight of 357.37 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate is sourced from PubChem (CID 70115581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).