ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate

C25H26N2O5 — CID 10598947

IUPACethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1-c1cccc2ccccc12
InChIInChI=1S/C25H26N2O5/c1-4-32-25(29)23(14-16(2)3)26-24(28)21-13-12-18(27(30)31)15-22(21)20-11-7-9-17-8-5-6-10-19(17)20/h5-13,15-16,23H,4,14H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyGGZMODYALCQATF-QHCPKHFHSA-N
MW434.49 g/mol
LogP5.12
Rot. Bonds8

About ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate

ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate (PubChem CID 10598947) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate
PubChem CID10598947
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Nameethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1-c1cccc2ccccc12
InChIInChI=1S/C25H26N2O5/c1-4-32-25(29)23(14-16(2)3)26-24(28)21-13-12-18(27(30)31)15-22(21)20-11-7-9-17-8-5-6-10-19(17)20/h5-13,15-16,23H,4,14H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyGGZMODYALCQATF-QHCPKHFHSA-N
XLogP5.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.12
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

ethyl 2-benzamido-4-methylpentanoate
CID 12773376
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate
CID 20624071
methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate
CID 18392928
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
methyl (2S)-2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methylpentanoate
CID 59948895
(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid
CID 163894721
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid
CID 70189647
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate (CID 10598947) is ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1-c1cccc2ccccc12.
What is the InChIKey of ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate?
The InChIKey is GGZMODYALCQATF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-4-32-25(29)23(14-16(2)3)26-24(28)21-13-12-18(27(30)31)15-22(21)20-11-7-9-17-8-5-6-10-19(17)20/h5-13,15-16,23H,4,14H2,1-3H3,(H,26,28)/t23-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate?
ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate has a molecular weight of 434.49 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate is sourced from PubChem (CID 10598947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).