(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid

C11H19NO3 — CID 119360526

IUPAC(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCC1CC1)C(=O)O
InChIInChI=1S/C11H19NO3/c1-7(2)10(11(14)15)12-9(13)6-5-8-3-4-8/h7-8,10H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyNCJFXIQPKWESQS-JTQLQIEISA-N
MW213.28 g/mol
LogP1.40
Rot. Bonds6

About (2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid

(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid (PubChem CID 119360526) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
PubChem CID119360526
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCC1CC1)C(=O)O
InChIInChI=1S/C11H19NO3/c1-7(2)10(11(14)15)12-9(13)6-5-8-3-4-8/h7-8,10H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyNCJFXIQPKWESQS-JTQLQIEISA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
CID 119360684
(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid
CID 110837593
(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
CID 103790464
2-(3-cyclobutylpropanoylamino)-3-methylpentanoic acid
CID 120520784
2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 82042242
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
2-(3-cyclopropylpropanoylamino)pentanoic acid
CID 115923947
(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid
CID 61174193
(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid
CID 61143658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid (CID 119360526) is (2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid?
The InChIKey is NCJFXIQPKWESQS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO3/c1-7(2)10(11(14)15)12-9(13)6-5-8-3-4-8/h7-8,10H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid?
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 119360526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).