(2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid

C13H17NO4 — CID 3043780

IUPAC(2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1O)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-8(2)11(13(17)18)14-12(16)9-6-4-5-7-10(9)15/h4-8,11,15H,3H2,1-2H3,(H,14,16)(H,17,18)/t8-,11-/m0/s1
InChIKeyHWPMXBDSDKMBHS-KWQFWETISA-N
MW251.28 g/mol
LogP1.62
Rot. Bonds5

About (2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid (PubChem CID 3043780) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid
PubChem CID3043780
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1O)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-8(2)11(13(17)18)14-12(16)9-6-4-5-7-10(9)15/h4-8,11,15H,3H2,1-2H3,(H,14,16)(H,17,18)/t8-,11-/m0/s1
InChIKeyHWPMXBDSDKMBHS-KWQFWETISA-N
XLogP1.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid (CID 3043780) is (2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccccc1O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is HWPMXBDSDKMBHS-KWQFWETISA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-8(2)11(13(17)18)14-12(16)9-6-4-5-7-10(9)15/h4-8,11,15H,3H2,1-2H3,(H,14,16)(H,17,18)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-hydroxybenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 3043780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).