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

C9H15NO5 — CID 40532589

IUPAC(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5/c1-5(2)8(9(14)15)10-6(11)3-4-7(12)13/h5,8H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyAUTLFLLYDLMTLY-QMMMGPOBSA-N
MW217.22 g/mol
LogP0.08
Rot. Bonds6

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

(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid (PubChem CID 40532589) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid
PubChem CID40532589
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5/c1-5(2)8(9(14)15)10-6(11)3-4-7(12)13/h5,8H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyAUTLFLLYDLMTLY-QMMMGPOBSA-N
XLogP0.08
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid (CID 40532589) is (2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid?
The InChIKey is AUTLFLLYDLMTLY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO5/c1-5(2)8(9(14)15)10-6(11)3-4-7(12)13/h5,8H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid?
(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid has a molecular weight of 217.22 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 40532589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).