(2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide

C14H20N4O6 — CID 95566048

IUPAC(2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide
SMILESC[C@H](O)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N4O6/c1-7(19)11(15)13(21)17-12(8(2)20)14(22)16-9-3-5-10(6-4-9)18(23)24/h3-8,11-12,19-20H,15H2,1-2H3,(H,16,22)(H,17,21)/t7-,8+,11+,12+/m1/s1
InChIKeyDFUSHSVTCFOXPE-ULCXWNMLSA-N
MW340.34 g/mol
LogP-0.89
Rot. Bonds7

About (2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide

(2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide (PubChem CID 95566048) has the molecular formula C14H20N4O6 and a molecular weight of 340.34 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide
PubChem CID95566048
Molecular FormulaC14H20N4O6
Molecular Weight340.34 g/mol
Exact Mass340.14
IUPAC Name(2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide
SMILESC[C@H](O)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N4O6/c1-7(19)11(15)13(21)17-12(8(2)20)14(22)16-9-3-5-10(6-4-9)18(23)24/h3-8,11-12,19-20H,15H2,1-2H3,(H,16,22)(H,17,21)/t7-,8+,11+,12+/m1/s1
InChIKeyDFUSHSVTCFOXPE-ULCXWNMLSA-N
XLogP-0.89
TPSA167.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[(2S)-2-amino-3-methylbutyl]amino]-3-methyl-N-[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanamide
CID 10813985
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 103928418
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide
CID 175891385
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
(2S)-2-amino-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]pentanediamide
CID 10793772
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
2-methyl-N-[4-[[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]propanamide
CID 32737357
2-amino-N-(4-nitrophenyl)butanediamide
CID 54928056
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide (CID 95566048) is (2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide is C[C@H](O)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide?
The InChIKey is DFUSHSVTCFOXPE-ULCXWNMLSA-N. The full InChI is InChI=1S/C14H20N4O6/c1-7(19)11(15)13(21)17-12(8(2)20)14(22)16-9-3-5-10(6-4-9)18(23)24/h3-8,11-12,19-20H,15H2,1-2H3,(H,16,22)(H,17,21)/t7-,8+,11+,12+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide?
(2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide has a molecular weight of 340.34 g/mol, XLogP of -0.89, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-N-[(2S,3S)-3-hydroxy-1-(4-nitroanilino)-1-oxobutan-2-yl]butanamide is sourced from PubChem (CID 95566048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).