(2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid

C15H21N3O5 — CID 70581925

IUPAC(2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid
SMILESNC(=O)C[C@@H](N)[C@@](O)(NC(=O)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21N3O5/c16-11(9-12(17)19)15(23,14(21)22)18-13(20)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,23H,4,7-9,16H2,(H2,17,19)(H,18,20)(H,21,22)/t11-,15+/m1/s1
InChIKeyAZDGAIHKMYHOAE-ABAIWWIYSA-N
MW323.35 g/mol
LogP-0.90
Rot. Bonds9

About (2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid

(2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid (PubChem CID 70581925) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid
PubChem CID70581925
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid
SMILESNC(=O)C[C@@H](N)[C@@](O)(NC(=O)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21N3O5/c16-11(9-12(17)19)15(23,14(21)22)18-13(20)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,23H,4,7-9,16H2,(H2,17,19)(H,18,20)(H,21,22)/t11-,15+/m1/s1
InChIKeyAZDGAIHKMYHOAE-ABAIWWIYSA-N
XLogP-0.90
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid
CID 65261163
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide
CID 61120224
N-(2,3-dihydroxypropyl)-4-phenylbutanamide
CID 66177076
N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
CID 164574478
2-cyclopropyl-2-(4-phenylbutanoylamino)propanoic acid
CID 43341227
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
N-[3-amino-1-(1H-imidazol-5-yl)-3-oxopropyl]-4-phenylbutanamide
CID 174518541
2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81370076
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296
1-amino-1,6-diphenylhexan-3-one
CID 116552978
N-carbamothioyl-5-phenylpentanamide
CID 154164034
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid?
The IUPAC name of (2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid (CID 70581925) is (2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid.
What is the SMILES notation for (2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid?
The canonical SMILES for (2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid is NC(=O)C[C@@H](N)[C@@](O)(NC(=O)CCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid?
The InChIKey is AZDGAIHKMYHOAE-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H21N3O5/c16-11(9-12(17)19)15(23,14(21)22)18-13(20)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,23H,4,7-9,16H2,(H2,17,19)(H,18,20)(H,21,22)/t11-,15+/m1/s1.
What are the key properties of (2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid?
(2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid has a molecular weight of 323.35 g/mol, XLogP of -0.90, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3,5-diamino-2-hydroxy-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid is sourced from PubChem (CID 70581925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).