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

C9H17NO3 — CID 70700410

IUPAC(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(C)C(C)=O
InChIInChI=1S/C9H17NO3/c1-5-6(2)8(9(12)13)10(4)7(3)11/h6,8H,5H2,1-4H3,(H,12,13)/t6-,8-/m0/s1
InChIKeyTZVQLYPYRSPMCQ-XPUUQOCRSA-N
MW187.24 g/mol
LogP0.96
Rot. Bonds4

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

(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid (PubChem CID 70700410) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid
PubChem CID70700410
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(C)C(C)=O
InChIInChI=1S/C9H17NO3/c1-5-6(2)8(9(12)13)10(4)7(3)11/h6,8H,5H2,1-4H3,(H,12,13)/t6-,8-/m0/s1
InChIKeyTZVQLYPYRSPMCQ-XPUUQOCRSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid (CID 70700410) is (2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N(C)C(C)=O.
What is the InChIKey of (2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid?
The InChIKey is TZVQLYPYRSPMCQ-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-6(2)8(9(12)13)10(4)7(3)11/h6,8H,5H2,1-4H3,(H,12,13)/t6-,8-/m0/s1.
What are the key properties of (2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 70700410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).