3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid

C9H19NO3 — CID 79392374

IUPAC3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid
SMILESCCC(CO)NC(C)C(C)C(=O)O
InChIInChI=1S/C9H19NO3/c1-4-8(5-11)10-7(3)6(2)9(12)13/h6-8,10-11H,4-5H2,1-3H3,(H,12,13)
InChIKeyNSHTYQDKQJUSBA-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.46
Rot. Bonds6

About 3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid

3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid (PubChem CID 79392374) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid
PubChem CID79392374
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid
SMILESCCC(CO)NC(C)C(C)C(=O)O
InChIInChI=1S/C9H19NO3/c1-4-8(5-11)10-7(3)6(2)9(12)13/h6-8,10-11H,4-5H2,1-3H3,(H,12,13)
InChIKeyNSHTYQDKQJUSBA-UHFFFAOYSA-N
XLogP0.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S,3R)-3-methylpentan-2-yl]amino]butan-1-ol
CID 28724744
2-methyl-3-(propan-2-ylamino)butanoic acid
CID 79391925
(2S)-2-(1-hydroxypropan-2-ylamino)butan-1-ol
CID 55300150
(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid
CID 139900903
N-[(2R)-1-hydroxybutan-2-yl]-2-methylbutanamide
CID 103919845
2-[[(2S,3R)-3-methylpentan-2-yl]amino]propane-1,3-diol
CID 96980583
(2R)-2-[[(3R)-2-methylpentan-3-yl]amino]butan-1-ol
CID 93285453
(2S)-2-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylpentanamide
CID 107222401
3-[(3-hydroxy-2-methylpropyl)amino]-2-methylbutanoic acid
CID 79397684
2-(1-hydroxybutan-2-ylamino)-1-phenylpropan-1-one
CID 82100066
3-(1-hydroxybutan-2-ylamino)-N,N-dimethylbutanamide
CID 110878963
(2S)-2-[[(2R)-4-methylpentan-2-yl]amino]butan-1-ol
CID 28723565

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid?
The IUPAC name of 3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid (CID 79392374) is 3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid?
The canonical SMILES for 3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid is CCC(CO)NC(C)C(C)C(=O)O.
What is the InChIKey of 3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid?
The InChIKey is NSHTYQDKQJUSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-4-8(5-11)10-7(3)6(2)9(12)13/h6-8,10-11H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid?
3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid has a molecular weight of 189.25 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybutan-2-ylamino)-2-methylbutanoic acid is sourced from PubChem (CID 79392374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).