(2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid

C13H25N3O4 — CID 104966208

IUPAC(2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCC(C)CN1CCN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1
InChIInChI=1S/C13H25N3O4/c1-9(2)8-15-4-6-16(7-5-15)13(20)14-11(10(3)17)12(18)19/h9-11,17H,4-8H2,1-3H3,(H,14,20)(H,18,19)/t10-,11+/m1/s1
InChIKeyJQMVCUZYVCSBBF-MNOVXSKESA-N
MW287.36 g/mol
LogP-0.20
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 104966208) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
PubChem CID104966208
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCC(C)CN1CCN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1
InChIInChI=1S/C13H25N3O4/c1-9(2)8-15-4-6-16(7-5-15)13(20)14-11(10(3)17)12(18)19/h9-11,17H,4-8H2,1-3H3,(H,14,20)(H,18,19)/t10-,11+/m1/s1
InChIKeyJQMVCUZYVCSBBF-MNOVXSKESA-N
XLogP-0.20
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 107877457
(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
(2R)-4-amino-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobutanoic acid
CID 107827567
(2S,3R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966194
4-methoxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62777483
N-ethyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 115569927
3-hydroxy-2-[(4-methoxypiperidine-1-carbonyl)amino]butanoic acid
CID 61199165
(2S,3R)-2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 106670572
4-(2-methylpropyl)piperazine-1-carbonyl chloride
CID 79887256
2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoacetic acid
CID 2051289
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid (CID 104966208) is (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid is CC(C)CN1CCN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is JQMVCUZYVCSBBF-MNOVXSKESA-N. The full InChI is InChI=1S/C13H25N3O4/c1-9(2)8-15-4-6-16(7-5-15)13(20)14-11(10(3)17)12(18)19/h9-11,17H,4-8H2,1-3H3,(H,14,20)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 104966208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).