(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid

C11H21NO4 — CID 101466455

IUPAC(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)[C@@H](O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H21NO4/c1-5-7(4)9(13)10(14)12-8(6(2)3)11(15)16/h6-9,13H,5H2,1-4H3,(H,12,14)(H,15,16)/t7-,8-,9+/m0/s1
InChIKeyWYGXZEIWZCMHQL-XHNCKOQMSA-N
MW231.29 g/mol
LogP0.62
Rot. Bonds6

About (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 101466455) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID101466455
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)[C@@H](O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H21NO4/c1-5-7(4)9(13)10(14)12-8(6(2)3)11(15)16/h6-9,13H,5H2,1-4H3,(H,12,14)(H,15,16)/t7-,8-,9+/m0/s1
InChIKeyWYGXZEIWZCMHQL-XHNCKOQMSA-N
XLogP0.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 71336736
2-hydroxy-3-methyl-N-propan-2-ylpentanamide
CID 59882624
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 22702457
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoic acid
CID 11778868
(2R)-2-(2-methoxybutanoylamino)-3-methylbutanoic acid
CID 119368911
(2S,3S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61137926
2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 43171197
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 7909378
(2S)-3-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 51056110
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid
CID 10588397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 101466455) is (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@@H](O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is WYGXZEIWZCMHQL-XHNCKOQMSA-N. The full InChI is InChI=1S/C11H21NO4/c1-5-7(4)9(13)10(14)12-8(6(2)3)11(15)16/h6-9,13H,5H2,1-4H3,(H,12,14)(H,15,16)/t7-,8-,9+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 231.29 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 101466455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).