(2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid

C20H29N3O4 — CID 142649557

IUPAC(2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid
SMILESCC[C@@H](N[C@@H](CC(C)C)C(=O)N1CCNC(=O)[C@@H]1c1ccccc1)C(=O)O
InChIInChI=1S/C20H29N3O4/c1-4-15(20(26)27)22-16(12-13(2)3)19(25)23-11-10-21-18(24)17(23)14-8-6-5-7-9-14/h5-9,13,15-17,22H,4,10-12H2,1-3H3,(H,21,24)(H,26,27)/t15-,16+,17+/m1/s1
InChIKeyLHBINKPSLXFAIW-IKGGRYGDSA-N
MW375.47 g/mol
LogP1.55
Rot. Bonds8

About (2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid

(2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid (PubChem CID 142649557) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid
PubChem CID142649557
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid
SMILESCC[C@@H](N[C@@H](CC(C)C)C(=O)N1CCNC(=O)[C@@H]1c1ccccc1)C(=O)O
InChIInChI=1S/C20H29N3O4/c1-4-15(20(26)27)22-16(12-13(2)3)19(25)23-11-10-21-18(24)17(23)14-8-6-5-7-9-14/h5-9,13,15-17,22H,4,10-12H2,1-3H3,(H,21,24)(H,26,27)/t15-,16+,17+/m1/s1
InChIKeyLHBINKPSLXFAIW-IKGGRYGDSA-N
XLogP1.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid (CID 142649557) is (2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid is CC[C@@H](N[C@@H](CC(C)C)C(=O)N1CCNC(=O)[C@@H]1c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid?
The InChIKey is LHBINKPSLXFAIW-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-4-15(20(26)27)22-16(12-13(2)3)19(25)23-11-10-21-18(24)17(23)14-8-6-5-7-9-14/h5-9,13,15-17,22H,4,10-12H2,1-3H3,(H,21,24)(H,26,27)/t15-,16+,17+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid?
(2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid has a molecular weight of 375.47 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-4-methyl-1-oxo-1-[(2S)-3-oxo-2-phenylpiperazin-1-yl]pentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 142649557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).