(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid

C12H23N3O4 — CID 80757592

IUPAC(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCCC(C)N1CCN(C(=O)N[C@H](CO)C(=O)O)CC1
InChIInChI=1S/C12H23N3O4/c1-3-9(2)14-4-6-15(7-5-14)12(19)13-10(8-16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9?,10-/m1/s1
InChIKeyUYXKOSMLNJJRCZ-QVDQXJPCSA-N
MW273.33 g/mol
LogP-0.44
Rot. Bonds5

About (2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid

(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 80757592) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID80757592
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCCC(C)N1CCN(C(=O)N[C@H](CO)C(=O)O)CC1
InChIInChI=1S/C12H23N3O4/c1-3-9(2)14-4-6-15(7-5-14)12(19)13-10(8-16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9?,10-/m1/s1
InChIKeyUYXKOSMLNJJRCZ-QVDQXJPCSA-N
XLogP-0.44
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
CID 55117131
3-hydroxy-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106836832
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 55003085
(2R)-2-[(4-propan-2-ylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107566252
(2R)-3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 80750387
3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188214
3-hydroxy-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 81115681
4-butan-2-ylpiperazine-1-carbonyl chloride
CID 79887170
(2S)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 103942898
(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62969693
(2R)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 80756389
3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid
CID 115535319

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid (CID 80757592) is (2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid is CCC(C)N1CCN(C(=O)N[C@H](CO)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is UYXKOSMLNJJRCZ-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-3-9(2)14-4-6-15(7-5-14)12(19)13-10(8-16)11(17)18/h9-10,16H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid?
(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80757592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).