(2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid

C17H25N3O6 — CID 67912165

IUPAC(2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H25N3O6/c1-3-10(2)16(17(23)24)19-15(22)9-14(21)13(18)8-11-4-6-12(7-5-11)20(25)26/h4-7,10,13-14,16,21H,3,8-9,18H2,1-2H3,(H,19,22)(H,23,24)/t10-,13-,14?,16-/m0/s1
InChIKeyLGHQVLGIQRTEFN-IHWHAYLTSA-N
MW367.40 g/mol
LogP0.83
Rot. Bonds10

About (2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid (PubChem CID 67912165) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid
PubChem CID67912165
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name(2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H25N3O6/c1-3-10(2)16(17(23)24)19-15(22)9-14(21)13(18)8-11-4-6-12(7-5-11)20(25)26/h4-7,10,13-14,16,21H,3,8-9,18H2,1-2H3,(H,19,22)(H,23,24)/t10-,13-,14?,16-/m0/s1
InChIKeyLGHQVLGIQRTEFN-IHWHAYLTSA-N
XLogP0.83
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

tert-butyl 2-[[(3S,4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-4-methylpentanoate
CID 56633865
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-2-benzyl-3-methylbutanoic acid
CID 118293210
2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
CID 1270
(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
CID 67929377
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
CID 11699606
methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
CID 155270917
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
(2S)-2-[[(2S)-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 11354963
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid (CID 67912165) is (2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CC(O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is LGHQVLGIQRTEFN-IHWHAYLTSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-3-10(2)16(17(23)24)19-15(22)9-14(21)13(18)8-11-4-6-12(7-5-11)20(25)26/h4-7,10,13-14,16,21H,3,8-9,18H2,1-2H3,(H,19,22)(H,23,24)/t10-,13-,14?,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 367.40 g/mol, XLogP of 0.83, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(4S)-4-amino-3-hydroxy-5-(4-nitrophenyl)pentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 67912165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).