(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid

C15H26N4O5 — CID 145457401

IUPAC(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C15H26N4O5/c1-3-8(2)12(15(23)24)19-14(22)10(7-11(16)20)18-13(21)9-5-4-6-17-9/h8-10,12,17H,3-7H2,1-2H3,(H2,16,20)(H,18,21)(H,19,22)(H,23,24)/t8-,9-,10-,12-/m0/s1
InChIKeyXWYXZPHPYKRYPA-GMOBBJLQSA-N
MW342.40 g/mol
LogP-1.29
Rot. Bonds9

About (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid (PubChem CID 145457401) has the molecular formula C15H26N4O5 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid
PubChem CID145457401
Molecular FormulaC15H26N4O5
Molecular Weight342.40 g/mol
Exact Mass342.19
IUPAC Name(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C15H26N4O5/c1-3-8(2)12(15(23)24)19-14(22)10(7-11(16)20)18-13(21)9-5-4-6-17-9/h8-10,12,17H,3-7H2,1-2H3,(H2,16,20)(H,18,21)(H,19,22)(H,23,24)/t8-,9-,10-,12-/m0/s1
InChIKeyXWYXZPHPYKRYPA-GMOBBJLQSA-N
XLogP-1.29
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

Diprotin A
CID 94701
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 10222526
Leucyl-Asparagine
CID 4128305
Isoleucylisoleucine
CID 13879965
Ile-Asp
CID 14304554
Ile-Pro
CID 444876
L-Valyl-L-prolyl-L-leucine
CID 146208
Leu-Asn
CID 7016078
Ile-Ile
CID 7010568
Ile-Asn
CID 4414300
Asparaginylleucine
CID 18218182
Asparaginylvaline
CID 18218188

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid (CID 145457401) is (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XWYXZPHPYKRYPA-GMOBBJLQSA-N. The full InChI is InChI=1S/C15H26N4O5/c1-3-8(2)12(15(23)24)19-14(22)10(7-11(16)20)18-13(21)9-5-4-6-17-9/h8-10,12,17H,3-7H2,1-2H3,(H2,16,20)(H,18,21)(H,19,22)(H,23,24)/t8-,9-,10-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid has a molecular weight of 342.40 g/mol, XLogP of -1.29, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 145457401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).