(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide

C16H23N3O4 — CID 7233020

IUPAC(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide
SMILESCC[C@@H](C)C(=O)Nc1ccc(NC(=O)[C@@H](C)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-5-10(3)15(20)17-12-7-8-13(14(9-12)19(22)23)18-16(21)11(4)6-2/h7-11H,5-6H2,1-4H3,(H,17,20)(H,18,21)/t10-,11+/m0/s1
InChIKeyJQOACDYRPWMVDS-WDEREUQCSA-N
MW321.38 g/mol
LogP3.56
Rot. Bonds7

About (2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide

(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide (PubChem CID 7233020) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide
PubChem CID7233020
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide
SMILESCC[C@@H](C)C(=O)Nc1ccc(NC(=O)[C@@H](C)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-5-10(3)15(20)17-12-7-8-13(14(9-12)19(22)23)18-16(21)11(4)6-2/h7-11H,5-6H2,1-4H3,(H,17,20)(H,18,21)/t10-,11+/m0/s1
InChIKeyJQOACDYRPWMVDS-WDEREUQCSA-N
XLogP3.56
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(ethylamino)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 62853982
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735
N-(4-bromo-2-nitrophenyl)-3-chloro-2-methylpropanamide
CID 55110433
N-(4-ethyl-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196522
N-(3-bromo-4-nitrophenyl)-3-chloro-2-methylpropanamide
CID 82864604
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
2-bromo-N-(2,4-dinitrophenyl)butanamide
CID 62855010
3-amino-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 62669120
2-amino-N-(4-ethyl-3-nitrophenyl)butanamide
CID 43713228
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide?
The IUPAC name of (2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide (CID 7233020) is (2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide.
What is the SMILES notation for (2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide?
The canonical SMILES for (2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide is CC[C@@H](C)C(=O)Nc1ccc(NC(=O)[C@@H](C)CC)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide?
The InChIKey is JQOACDYRPWMVDS-WDEREUQCSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-5-10(3)15(20)17-12-7-8-13(14(9-12)19(22)23)18-16(21)11(4)6-2/h7-11H,5-6H2,1-4H3,(H,17,20)(H,18,21)/t10-,11+/m0/s1.
What are the key properties of (2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide?
(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide has a molecular weight of 321.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide is sourced from PubChem (CID 7233020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).