methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate

C17H15ClN2O5 — CID 18104474

IUPACmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H15ClN2O5/c1-25-17(22)15(9-11-5-3-2-4-6-11)19-16(21)13-8-7-12(20(23)24)10-14(13)18/h2-8,10,15H,9H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyAYGOYWAIWYZKBX-HNNXBMFYSA-N
MW362.77 g/mol
LogP2.76
Rot. Bonds6

About methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 18104474) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID18104474
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Namemethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H15ClN2O5/c1-25-17(22)15(9-11-5-3-2-4-6-11)19-16(21)13-8-7-12(20(23)24)10-14(13)18/h2-8,10,15H,9H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyAYGOYWAIWYZKBX-HNNXBMFYSA-N
XLogP2.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.76
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-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717845
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
CID 43022165
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-nitrophenyl)propanoate
CID 174425160
phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2092044
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate (CID 18104474) is methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is AYGOYWAIWYZKBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-25-17(22)15(9-11-5-3-2-4-6-11)19-16(21)13-8-7-12(20(23)24)10-14(13)18/h2-8,10,15H,9H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 362.77 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 18104474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).