(2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

C17H23N3O6 — CID 120694616

IUPAC(2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCCc1ccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O6/c1-4-11-5-6-12(8-14(11)20(25)26)16(22)18-9-15(21)19-13(17(23)24)7-10(2)3/h5-6,8,10,13H,4,7,9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t13-/m0/s1
InChIKeyNKPWVYMBLIJFDE-ZDUSSCGKSA-N
MW365.39 g/mol
LogP1.50
Rot. Bonds9

About (2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694616) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694616
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name(2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCCc1ccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O6/c1-4-11-5-6-12(8-14(11)20(25)26)16(22)18-9-15(21)19-13(17(23)24)7-10(2)3/h5-6,8,10,13H,4,7,9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t13-/m0/s1
InChIKeyNKPWVYMBLIJFDE-ZDUSSCGKSA-N
XLogP1.50
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.50
H-Bond Donors ≤ 53
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

(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694578
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
(2S)-2-[[2-[[4-(methoxymethyl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694973
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694598
(2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695148
(2S)-4-methyl-2-[[2-[(6-propan-2-yloxypyridine-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120694902
(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695276
4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide
CID 173469078
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
CID 110001808

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120694616) is (2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is CCc1ccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is NKPWVYMBLIJFDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-4-11-5-6-12(8-14(11)20(25)26)16(22)18-9-15(21)19-13(17(23)24)7-10(2)3/h5-6,8,10,13H,4,7,9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 365.39 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).