(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid

C9H16N2O5 — CID 7009608

IUPAC(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1
InChIKeyOBTCMSPFOITUIJ-FSPLSTOPSA-N
MW232.24 g/mol
LogP-0.99
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 7009608) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid
PubChem CID7009608
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1
InChIKeyOBTCMSPFOITUIJ-FSPLSTOPSA-N
XLogP-0.99
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid (CID 7009608) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid is CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is OBTCMSPFOITUIJ-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 232.24 g/mol, XLogP of -0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 7009608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).