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

C9H15NO5 — CID 122065069

IUPAC(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
SMILESCC(C(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H15NO5/c1-4(2)6(9(14)15)10-7(11)5(3)8(12)13/h4-6H,1-3H3,(H,10,11)(H,12,13)(H,14,15)/t5?,6-/m0/s1
InChIKeyBIMLAFARMFVYLZ-GDVGLLTNSA-N
MW217.22 g/mol
LogP-0.07
Rot. Bonds5

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

(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid (PubChem CID 122065069) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
PubChem CID122065069
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
SMILESCC(C(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H15NO5/c1-4(2)6(9(14)15)10-7(11)5(3)8(12)13/h4-6H,1-3H3,(H,10,11)(H,12,13)(H,14,15)/t5?,6-/m0/s1
InChIKeyBIMLAFARMFVYLZ-GDVGLLTNSA-N
XLogP-0.07
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 71336736
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 6997293
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 65227476
(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid
CID 79202638
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 101466455
2-[(3-methoxy-2-methylpropanoyl)amino]-3-methylbutanoic acid
CID 119170014
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18224555
2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120684429
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid (CID 122065069) is (2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid is CC(C(=O)O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid?
The InChIKey is BIMLAFARMFVYLZ-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4(2)6(9(14)15)10-7(11)5(3)8(12)13/h4-6H,1-3H3,(H,10,11)(H,12,13)(H,14,15)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid?
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid has a molecular weight of 217.22 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)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 122065069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).