(2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid

C15H26N4O5 — CID 145457488

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

About (2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 145457488) has the molecular formula C15H26N4O5 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid
PubChem CID145457488
Molecular FormulaC15H26N4O5
Molecular Weight342.40 g/mol
Exact Mass342.19
IUPAC Name(2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C15H26N4O5/c1-3-8(2)12(19-13(21)9-5-4-6-17-9)14(22)18-10(15(23)24)7-11(16)20/h8-10,12,17H,3-7H2,1-2H3,(H2,16,20)(H,18,22)(H,19,21)(H,23,24)/t8-,9-,10-,12-/m0/s1
InChIKeyBBFRBZYKHIKFBX-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid (CID 145457488) is (2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is BBFRBZYKHIKFBX-GMOBBJLQSA-N. The full InChI is InChI=1S/C15H26N4O5/c1-3-8(2)12(19-13(21)9-5-4-6-17-9)14(22)18-10(15(23)24)7-11(16)20/h8-10,12,17H,3-7H2,1-2H3,(H2,16,20)(H,18,22)(H,19,21)(H,23,24)/t8-,9-,10-,12-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic 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)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145457488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).