(2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C21H23N3O7 — CID 44586533

IUPAC(2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C21H23N3O7/c25-19(16-9-6-10-17(13-16)24(29)30)23-18(20(26)27)11-4-5-12-22-21(28)31-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14H2,(H,22,28)(H,23,25)(H,26,27)/t18-/m0/s1
InChIKeyNNQRFJGGVDWZPR-SFHVURJKSA-N
MW429.43 g/mol
LogP2.87
Rot. Bonds11

About (2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 44586533) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is (2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID44586533
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name(2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C21H23N3O7/c25-19(16-9-6-10-17(13-16)24(29)30)23-18(20(26)27)11-4-5-12-22-21(28)31-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14H2,(H,22,28)(H,23,25)(H,26,27)/t18-/m0/s1
InChIKeyNNQRFJGGVDWZPR-SFHVURJKSA-N
XLogP2.87
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 67326035
N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
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Methyl 3-(cyclohexylmethylcarbamoyl)-5-nitrobenzoate
CID 2551494
N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
CID 58357452
N-(3,5-Dinitrobenzoyl)phenylglycine
CID 126504
(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylglycine
CID 607127
Methyl 3-{[(2e)-3-(3-nitrophenyl)prop-2-enoyl]amino}benzoate
CID 692360
Ethyl 3-{[3-(4-nitrophenyl)acryloyl]amino}benzoate
CID 890213
3-Nitrobenzyl 3-(propionylamino)benzoate
CID 891541
4-nitrobenzyl N-(4-tert-butylbenzoyl)glycinate
CID 1309979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 44586533) is (2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is O=C(NCCCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is NNQRFJGGVDWZPR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O7/c25-19(16-9-6-10-17(13-16)24(29)30)23-18(20(26)27)11-4-5-12-22-21(28)31-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14H2,(H,22,28)(H,23,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 429.43 g/mol, XLogP of 2.87, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-nitrobenzoyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 44586533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).