(2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid

C8H15NO4 — CID 101256899

IUPAC(2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](NC=O)[C@H](O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-5(2)3-6(9-4-10)7(11)8(12)13/h4-7,11H,3H2,1-2H3,(H,9,10)(H,12,13)/t6-,7-/m0/s1
InChIKeyZIVCPHSSWHKWQK-BQBZGAKWSA-N
MW189.21 g/mol
LogP-0.41
Rot. Bonds6

About (2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid

(2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid (PubChem CID 101256899) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid
PubChem CID101256899
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid
SMILESCC(C)C[C@H](NC=O)[C@H](O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-5(2)3-6(9-4-10)7(11)8(12)13/h4-7,11H,3H2,1-2H3,(H,9,10)(H,12,13)/t6-,7-/m0/s1
InChIKeyZIVCPHSSWHKWQK-BQBZGAKWSA-N
XLogP-0.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-formamido-2-hydroxy-4-methylpentanoic acid
CID 101256897
3-formamido-5-methylhexanoic acid
CID 83618480
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]formamide
CID 13227488
2-(2-formamidopropanoylamino)-4-methylpentanoic acid
CID 131864242
(3R)-2-formamido-3-hydroxybutanoic acid
CID 154963962
N-[(2R)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-1-hydroxy-4-methylpentan-2-yl]formamide
CID 174262407
(2S)-2-formamidopropanoic acid;hydrochloride
CID 174752682
2,3-bis(4-methylpentan-2-yloxy)butanedioic acid
CID 18506290
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
CID 156593906
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid?
The IUPAC name of (2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid (CID 101256899) is (2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid is CC(C)C[C@H](NC=O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid?
The InChIKey is ZIVCPHSSWHKWQK-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(2)3-6(9-4-10)7(11)8(12)13/h4-7,11H,3H2,1-2H3,(H,9,10)(H,12,13)/t6-,7-/m0/s1.
What are the key properties of (2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid?
(2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-formamido-2-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 101256899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).