(2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate

C9H17N3O4 — CID 7020200

IUPAC(2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]
InChIInChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1
InChIKeyWITCOKQIPFWQQD-FSPLSTOPSA-N
MW231.25 g/mol
LogP-3.64
Rot. Bonds6

About (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate

(2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate (PubChem CID 7020200) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate
PubChem CID7020200
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]
InChIInChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1
InChIKeyWITCOKQIPFWQQD-FSPLSTOPSA-N
XLogP-3.64
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-3.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate?
The IUPAC name of (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate (CID 7020200) is (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate is CC(C)[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-].
What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate?
The InChIKey is WITCOKQIPFWQQD-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate?
(2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate has a molecular weight of 231.25 g/mol, XLogP of -3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 7020200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).