(2S)-2-(propan-2-ylamino)butanedioic acid

C7H13NO4 — CID 59709389

IUPAC(2S)-2-(propan-2-ylamino)butanedioic acid
SMILESCC(C)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-4(2)8-5(7(11)12)3-6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyGMLZGPNLZQHUIR-YFKPBYRVSA-N
MW175.18 g/mol
LogP-0.09
Rot. Bonds5

About (2S)-2-(propan-2-ylamino)butanedioic acid

(2S)-2-(propan-2-ylamino)butanedioic acid (PubChem CID 59709389) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2S)-2-(propan-2-ylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(propan-2-ylamino)butanedioic acid
PubChem CID59709389
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2S)-2-(propan-2-ylamino)butanedioic acid
SMILESCC(C)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-4(2)8-5(7(11)12)3-6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyGMLZGPNLZQHUIR-YFKPBYRVSA-N
XLogP-0.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(propan-2-ylamino)butanedioic acid?
The IUPAC name of (2S)-2-(propan-2-ylamino)butanedioic acid (CID 59709389) is (2S)-2-(propan-2-ylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(propan-2-ylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(propan-2-ylamino)butanedioic acid is CC(C)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(propan-2-ylamino)butanedioic acid?
The InChIKey is GMLZGPNLZQHUIR-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO4/c1-4(2)8-5(7(11)12)3-6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-(propan-2-ylamino)butanedioic acid?
(2S)-2-(propan-2-ylamino)butanedioic acid has a molecular weight of 175.18 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(propan-2-ylamino)butanedioic acid is sourced from PubChem (CID 59709389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).