(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide

C17H27N3O3 — CID 71456533

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-14(16(22)19-3)20-17(23)15(21)13(18)10-12-7-5-4-6-8-12/h4-8,11,13-15,21H,9-10,18H2,1-3H3,(H,19,22)(H,20,23)/t13-,14+,15+/m1/s1
InChIKeyWXXGFNCJBKSHFH-ILXRZTDVSA-N
MW321.42 g/mol
LogP0.19
Rot. Bonds8

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide (PubChem CID 71456533) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide
PubChem CID71456533
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-14(16(22)19-3)20-17(23)15(21)13(18)10-12-7-5-4-6-8-12/h4-8,11,13-15,21H,9-10,18H2,1-3H3,(H,19,22)(H,20,23)/t13-,14+,15+/m1/s1
InChIKeyWXXGFNCJBKSHFH-ILXRZTDVSA-N
XLogP0.19
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.19
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]-N,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide (CID 71456533) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide is CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide?
The InChIKey is WXXGFNCJBKSHFH-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)9-14(16(22)19-3)20-17(23)15(21)13(18)10-12-7-5-4-6-8-12/h4-8,11,13-15,21H,9-10,18H2,1-3H3,(H,19,22)(H,20,23)/t13-,14+,15+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N,4-dimethylpentanamide has a molecular weight of 321.42 g/mol, XLogP of 0.19, 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]-N,4-dimethylpentanamide is sourced from PubChem (CID 71456533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).