(2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C15H26N4O5 — CID 145454239

IUPAC(2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C15H26N4O5/c1-3-8(2)12(15(23)24)18-13(21)10-5-4-6-19(10)14(22)9(16)7-11(17)20/h8-10,12H,3-7,16H2,1-2H3,(H2,17,20)(H,18,21)(H,23,24)/t8-,9-,10-,12-/m0/s1
InChIKeyNJSNXIOKBHPFMB-GMOBBJLQSA-N
MW342.40 g/mol
LogP-1.20
Rot. Bonds8

About (2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 145454239) has the molecular formula C15H26N4O5 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID145454239
Molecular FormulaC15H26N4O5
Molecular Weight342.40 g/mol
Exact Mass342.19
IUPAC Name(2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C15H26N4O5/c1-3-8(2)12(15(23)24)18-13(21)10-5-4-6-19(10)14(22)9(16)7-11(17)20/h8-10,12H,3-7,16H2,1-2H3,(H2,17,20)(H,18,21)(H,23,24)/t8-,9-,10-,12-/m0/s1
InChIKeyNJSNXIOKBHPFMB-GMOBBJLQSA-N
XLogP-1.20
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic 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,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 145454239) is (2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is NJSNXIOKBHPFMB-GMOBBJLQSA-N. The full InChI is InChI=1S/C15H26N4O5/c1-3-8(2)12(15(23)24)18-13(21)10-5-4-6-19(10)14(22)9(16)7-11(17)20/h8-10,12H,3-7,16H2,1-2H3,(H2,17,20)(H,18,21)(H,23,24)/t8-,9-,10-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 342.40 g/mol, XLogP of -1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 145454239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).