(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid

C14H25N3O4 — CID 104966194

IUPAC(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(C2CCCC2)CC1)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-10(18)12(13(19)20)15-14(21)17-8-6-16(7-9-17)11-4-2-3-5-11/h10-12,18H,2-9H2,1H3,(H,15,21)(H,19,20)/t10-,12+/m1/s1
InChIKeyNFLVSSJEVLMCAI-PWSUYJOCSA-N
MW299.37 g/mol
LogP0.09
Rot. Bonds4

About (2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 104966194) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID104966194
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(C2CCCC2)CC1)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-10(18)12(13(19)20)15-14(21)17-8-6-16(7-9-17)11-4-2-3-5-11/h10-12,18H,2-9H2,1H3,(H,15,21)(H,19,20)/t10-,12+/m1/s1
InChIKeyNFLVSSJEVLMCAI-PWSUYJOCSA-N
XLogP0.09
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]propanoic acid
CID 78989393
(2S,3R)-3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 104966242
3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
CID 62993106
3-hydroxy-2-[(4-methoxypiperidine-1-carbonyl)amino]butanoic acid
CID 61199165
(2S,3R)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxybutanoic acid
CID 104966476
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
(2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 104966208
(2S,3R)-2-[(3-aminopiperidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104965949
(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 107877457
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572
(2S,3R)-3-hydroxy-2-[[3-(methylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 103197172

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid (CID 104966194) is (2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)N1CCN(C2CCCC2)CC1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is NFLVSSJEVLMCAI-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-10(18)12(13(19)20)15-14(21)17-8-6-16(7-9-17)11-4-2-3-5-11/h10-12,18H,2-9H2,1H3,(H,15,21)(H,19,20)/t10-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).