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

C14H24N4O5 — CID 145457410

IUPAC(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C14H24N4O5/c1-7(2)11(14(22)23)18-13(21)9(6-10(15)19)17-12(20)8-4-3-5-16-8/h7-9,11,16H,3-6H2,1-2H3,(H2,15,19)(H,17,20)(H,18,21)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyAHXPYZRZRMQOAU-QXEWZRGKSA-N
MW328.37 g/mol
LogP-1.68
Rot. Bonds8

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

(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid (PubChem CID 145457410) has the molecular formula C14H24N4O5 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid
PubChem CID145457410
Molecular FormulaC14H24N4O5
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C14H24N4O5/c1-7(2)11(14(22)23)18-13(21)9(6-10(15)19)17-12(20)8-4-3-5-16-8/h7-9,11,16H,3-6H2,1-2H3,(H2,15,19)(H,17,20)(H,18,21)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyAHXPYZRZRMQOAU-QXEWZRGKSA-N
XLogP-1.68
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid (CID 145457410) is (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid?
The InChIKey is AHXPYZRZRMQOAU-QXEWZRGKSA-N. The full InChI is InChI=1S/C14H24N4O5/c1-7(2)11(14(22)23)18-13(21)9(6-10(15)19)17-12(20)8-4-3-5-16-8/h7-9,11,16H,3-6H2,1-2H3,(H2,15,19)(H,17,20)(H,18,21)(H,22,23)/t8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid has a molecular weight of 328.37 g/mol, XLogP of -1.68, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 145457410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).