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

C8H17NO2 — CID 149001158

IUPAC(2S)-2-(2-methylpropylamino)butanoic acid
SMILESCC[C@H](NCC(C)C)C(=O)O
InChIInChI=1S/C8H17NO2/c1-4-7(8(10)11)9-5-6(2)3/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKeyPZRGOKSSPOFJKA-ZETCQYMHSA-N
MW159.23 g/mol
LogP1.10
Rot. Bonds5

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

(2S)-2-(2-methylpropylamino)butanoic acid (PubChem CID 149001158) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (2S)-2-(2-methylpropylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylpropylamino)butanoic acid
PubChem CID149001158
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(2S)-2-(2-methylpropylamino)butanoic acid
SMILESCC[C@H](NCC(C)C)C(=O)O
InChIInChI=1S/C8H17NO2/c1-4-7(8(10)11)9-5-6(2)3/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKeyPZRGOKSSPOFJKA-ZETCQYMHSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-2-(2-methylpropylamino)propanoic acid
CID 83635492
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397
4-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 123309007
(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
CID 2211191
4-methyl-2-(2-methylbutylamino)pentanoic acid
CID 23297604
(2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid
CID 87373336
2-methyl-3-(2-methylpropylamino)butanoic acid
CID 79391820
2-(1-hydroxyethylamino)butanoic acid
CID 141327020
2-[2-[methyl(propan-2-yl)amino]ethylamino]butanoic acid
CID 64667381
2-[(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 64667124
(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
CID 122037109
2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid
CID 106158405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylpropylamino)butanoic acid?
The IUPAC name of (2S)-2-(2-methylpropylamino)butanoic acid (CID 149001158) is (2S)-2-(2-methylpropylamino)butanoic acid.
What is the SMILES notation for (2S)-2-(2-methylpropylamino)butanoic acid?
The canonical SMILES for (2S)-2-(2-methylpropylamino)butanoic acid is CC[C@H](NCC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylpropylamino)butanoic acid?
The InChIKey is PZRGOKSSPOFJKA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-7(8(10)11)9-5-6(2)3/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-methylpropylamino)butanoic acid?
(2S)-2-(2-methylpropylamino)butanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylpropylamino)butanoic acid is sourced from PubChem (CID 149001158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).