(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C11H17N3O8 — CID 145453535

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H17N3O8/c1-4(12)9(19)13-5(2-7(15)16)10(20)14-6(11(21)22)3-8(17)18/h4-6H,2-3,12H2,1H3,(H,13,19)(H,14,20)(H,15,16)(H,17,18)(H,21,22)/t4-,5-,6-/m0/s1
InChIKeyWXERCAHAIKMTKX-ZLUOBGJFSA-N
MW319.27 g/mol
LogP-2.66
Rot. Bonds9

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

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 145453535) has the molecular formula C11H17N3O8 and a molecular weight of 319.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID145453535
Molecular FormulaC11H17N3O8
Molecular Weight319.27 g/mol
Exact Mass319.10
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H17N3O8/c1-4(12)9(19)13-5(2-7(15)16)10(20)14-6(11(21)22)3-8(17)18/h4-6H,2-3,12H2,1H3,(H,13,19)(H,14,20)(H,15,16)(H,17,18)(H,21,22)/t4-,5-,6-/m0/s1
InChIKeyWXERCAHAIKMTKX-ZLUOBGJFSA-N
XLogP-2.66
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.27
LogP ≤ 5-2.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid 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)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 145453535) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is WXERCAHAIKMTKX-ZLUOBGJFSA-N. The full InChI is InChI=1S/C11H17N3O8/c1-4(12)9(19)13-5(2-7(15)16)10(20)14-6(11(21)22)3-8(17)18/h4-6H,2-3,12H2,1H3,(H,13,19)(H,14,20)(H,15,16)(H,17,18)(H,21,22)/t4-,5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 319.27 g/mol, XLogP of -2.66, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 145453535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).