(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid

C15H22N2O4 — CID 54120738

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-2-6-12(15(20)21)17-14(19)13(18)11(16)9-10-7-4-3-5-8-10/h3-5,7-8,11-13,18H,2,6,9,16H2,1H3,(H,17,19)(H,20,21)/t11-,12+,13+/m1/s1
InChIKeyNNNBTEXVYNDCLO-AGIUHOORSA-N
MW294.35 g/mol
LogP0.29
Rot. Bonds8

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid (PubChem CID 54120738) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid
PubChem CID54120738
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-2-6-12(15(20)21)17-14(19)13(18)11(16)9-10-7-4-3-5-8-10/h3-5,7-8,11-13,18H,2,6,9,16H2,1H3,(H,17,19)(H,20,21)/t11-,12+,13+/m1/s1
InChIKeyNNNBTEXVYNDCLO-AGIUHOORSA-N
XLogP0.29
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid (CID 54120738) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid is CCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid?
The InChIKey is NNNBTEXVYNDCLO-AGIUHOORSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-6-12(15(20)21)17-14(19)13(18)11(16)9-10-7-4-3-5-8-10/h3-5,7-8,11-13,18H,2,6,9,16H2,1H3,(H,17,19)(H,20,21)/t11-,12+,13+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 54120738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).