(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C17H31N3O4 — CID 11667294

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)O
InChIInChI=1S/C17H31N3O4/c1-10(2)8-12(18)16(22)20-7-5-6-14(20)15(21)19-13(17(23)24)9-11(3)4/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t12-,13-,14-/m0/s1
InChIKeyKWLWZYMNUZJKMZ-IHRRRGAJSA-N
MW341.45 g/mol
LogP0.97
Rot. Bonds8

About (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 11667294) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID11667294
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)O
InChIInChI=1S/C17H31N3O4/c1-10(2)8-12(18)16(22)20-7-5-6-14(20)15(21)19-13(17(23)24)9-11(3)4/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t12-,13-,14-/m0/s1
InChIKeyKWLWZYMNUZJKMZ-IHRRRGAJSA-N
XLogP0.97
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-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)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 11667294) is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is KWLWZYMNUZJKMZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-10(2)8-12(18)16(22)20-7-5-6-14(20)15(21)19-13(17(23)24)9-11(3)4/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 341.45 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11667294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).