2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid

C8H16ClNO3 — CID 156963523

IUPAC2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NCC(O)CCl)C(=O)O
InChIInChI=1S/C8H16ClNO3/c1-5(2)7(8(12)13)10-4-6(11)3-9/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)
InChIKeyROURNSDBRYKIAJ-UHFFFAOYSA-N
MW209.67 g/mol
LogP0.28
Rot. Bonds6

About 2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid

2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid (PubChem CID 156963523) has the molecular formula C8H16ClNO3 and a molecular weight of 209.67 g/mol. Its IUPAC name is 2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid
PubChem CID156963523
Molecular FormulaC8H16ClNO3
Molecular Weight209.67 g/mol
Exact Mass209.08
IUPAC Name2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NCC(O)CCl)C(=O)O
InChIInChI=1S/C8H16ClNO3/c1-5(2)7(8(12)13)10-4-6(11)3-9/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)
InChIKeyROURNSDBRYKIAJ-UHFFFAOYSA-N
XLogP0.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.67
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
CID 54486502
(2S)-2-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoic acid
CID 58703522
2-(2-hydroxypropylamino)-3-methylbutanoic acid
CID 21121256
(2R)-3-methyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]butanoic acid
CID 122124273
(2R)-1-chloro-3-(propan-2-ylamino)propan-2-ol
CID 12624614
(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
2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid
CID 106439197
(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid
CID 131667803
1-chloro-3-(1-phenylethylamino)propan-2-ol
CID 14089777

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid (CID 156963523) is 2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid is CC(C)C(NCC(O)CCl)C(=O)O.
What is the InChIKey of 2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid?
The InChIKey is ROURNSDBRYKIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO3/c1-5(2)7(8(12)13)10-4-6(11)3-9/h5-7,10-11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid?
2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid has a molecular weight of 209.67 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 156963523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).