2-(2-hydroxypropylamino)-3-methylbutanoic acid

C8H17NO3 — CID 21121256

IUPAC2-(2-hydroxypropylamino)-3-methylbutanoic acid
SMILESCC(O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C8H17NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5-7,9-10H,4H2,1-3H3,(H,11,12)
InChIKeyLQFKABMWUHITQU-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.07
Rot. Bonds5

About 2-(2-hydroxypropylamino)-3-methylbutanoic acid

2-(2-hydroxypropylamino)-3-methylbutanoic acid (PubChem CID 21121256) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(2-hydroxypropylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-hydroxypropylamino)-3-methylbutanoic acid
PubChem CID21121256
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name2-(2-hydroxypropylamino)-3-methylbutanoic acid
SMILESCC(O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C8H17NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5-7,9-10H,4H2,1-3H3,(H,11,12)
InChIKeyLQFKABMWUHITQU-UHFFFAOYSA-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

(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522
(2R)-3-methyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]butanoic acid
CID 122124273
(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
CID 54486502
2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid
CID 156963523
(2S)-2-[[(2S)-2,3-diaminopropyl]amino]-3-methylbutanoic acid
CID 59819419
(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 139430355
2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbutanoic acid
CID 103259023
(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid
CID 131667803
2-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468179
3-methyl-2-(3-oxopropylamino)butanoic acid
CID 59132005

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(2-hydroxypropylamino)-3-methylbutanoic acid (CID 21121256) is 2-(2-hydroxypropylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-hydroxypropylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-hydroxypropylamino)-3-methylbutanoic acid is CC(O)CNC(C(=O)O)C(C)C.
What is the InChIKey of 2-(2-hydroxypropylamino)-3-methylbutanoic acid?
The InChIKey is LQFKABMWUHITQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5-7,9-10H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-(2-hydroxypropylamino)-3-methylbutanoic acid?
2-(2-hydroxypropylamino)-3-methylbutanoic 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 2-(2-hydroxypropylamino)-3-methylbutanoic acid is sourced from PubChem (CID 21121256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).