(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid

C8H17NO3 — CID 139430355

IUPAC(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid
SMILESCC(C)CN[C@H](C(=O)O)C(C)O
InChIInChI=1S/C8H17NO3/c1-5(2)4-9-7(6(3)10)8(11)12/h5-7,9-10H,4H2,1-3H3,(H,11,12)/t6?,7-/m0/s1
InChIKeyCQUHPLDRGDFGLY-MLWJPKLSSA-N
MW175.23 g/mol
LogP0.07
Rot. Bonds5

About (2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid

(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid (PubChem CID 139430355) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid
PubChem CID139430355
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid
SMILESCC(C)CN[C@H](C(=O)O)C(C)O
InChIInChI=1S/C8H17NO3/c1-5(2)4-9-7(6(3)10)8(11)12/h5-7,9-10H,4H2,1-3H3,(H,11,12)/t6?,7-/m0/s1
InChIKeyCQUHPLDRGDFGLY-MLWJPKLSSA-N
XLogP0.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one
CID 158144524
(2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid
CID 54383324
(2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid
CID 87314479
ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate
CID 46217227
(2S,3R)-3-hydroxy-2-(2-oxoethylamino)butanoic acid
CID 88693917
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522
2-[(2-amino-2-methylpropyl)amino]-3-hydroxybutanoic acid
CID 90020733
3-hydroxy-2-[[3-hydroxy-2-(undecylamino)butyl]amino]butanoic acid
CID 175177952
2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid
CID 172725808
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
2-methyl-3-(2-methylpropylamino)butanoic acid
CID 79391820

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid (CID 139430355) is (2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid is CC(C)CN[C@H](C(=O)O)C(C)O.
What is the InChIKey of (2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid?
The InChIKey is CQUHPLDRGDFGLY-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H17NO3/c1-5(2)4-9-7(6(3)10)8(11)12/h5-7,9-10H,4H2,1-3H3,(H,11,12)/t6?,7-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid?
(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid has a molecular weight of 175.23 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid is sourced from PubChem (CID 139430355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).