(2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid

C12H23NO4 — CID 88778862

IUPAC(2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@@](O)(C(=O)O)N(C)C(=O)CC(C)C
InChIInChI=1S/C12H23NO4/c1-6-9(4)12(17,11(15)16)13(5)10(14)7-8(2)3/h8-9,17H,6-7H2,1-5H3,(H,15,16)/t9-,12+/m0/s1
InChIKeyDHNIGOYTPIYFKL-JOYOIKCWSA-N
MW245.32 g/mol
LogP1.31
Rot. Bonds6

About (2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid

(2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid (PubChem CID 88778862) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid
PubChem CID88778862
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@@](O)(C(=O)O)N(C)C(=O)CC(C)C
InChIInChI=1S/C12H23NO4/c1-6-9(4)12(17,11(15)16)13(5)10(14)7-8(2)3/h8-9,17H,6-7H2,1-5H3,(H,15,16)/t9-,12+/m0/s1
InChIKeyDHNIGOYTPIYFKL-JOYOIKCWSA-N
XLogP1.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303
N-ethyl-N,3-dimethylbutanamide
CID 18505916
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-methylbutanamide
CID 79387562
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
potassium;sodium;2-butan-2-yl-2-methylpropanedioic acid;hydride
CID 174967495
2-methyl-2-[methyl-[methyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 62821986
N-(1-chloropropan-2-yl)-N,3-dimethylbutanamide
CID 104555865
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethylbutanamide
CID 79652395
2-[ethyl(3-methylpentanoyl)amino]-2-methylpropanoic acid
CID 114873698
2-(difluoroamino)-2-fluoro-3-methylpentanoic acid
CID 87110660
2-amino-3-methyl-2-(2-methylpropyl)pentanoic acid
CID 19431547

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid?
The IUPAC name of (2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid (CID 88778862) is (2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid.
What is the SMILES notation for (2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid?
The canonical SMILES for (2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid is CC[C@H](C)[C@@](O)(C(=O)O)N(C)C(=O)CC(C)C.
What is the InChIKey of (2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid?
The InChIKey is DHNIGOYTPIYFKL-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-9(4)12(17,11(15)16)13(5)10(14)7-8(2)3/h8-9,17H,6-7H2,1-5H3,(H,15,16)/t9-,12+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid?
(2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-3-methyl-2-[methyl(3-methylbutanoyl)amino]pentanoic acid is sourced from PubChem (CID 88778862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).