(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid

C17H31N3O6 — CID 132771137

IUPAC(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C[C@](N)(C(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31N3O6/c1-15(2,3)25-13(23)17(18,12(21)22)11-19-7-9-20(10-8-19)14(24)26-16(4,5)6/h7-11,18H2,1-6H3,(H,21,22)/t17-/m0/s1
InChIKeyYOKMPVIKVISZMW-KRWDZBQOSA-N
MW373.45 g/mol
LogP0.66
Rot. Bonds4

About (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid

(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid (PubChem CID 132771137) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
PubChem CID132771137
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Name(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C[C@](N)(C(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31N3O6/c1-15(2,3)25-13(23)17(18,12(21)22)11-19-7-9-20(10-8-19)14(24)26-16(4,5)6/h7-11,18H2,1-6H3,(H,21,22)/t17-/m0/s1
InChIKeyYOKMPVIKVISZMW-KRWDZBQOSA-N
XLogP0.66
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
CID 139211169
(2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 139211173
tert-butyl 4-(3-hydroxy-2,2-dimethylpropyl)piperazine-1-carboxylate
CID 15718283
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate
CID 121294490
tert-butyl 4-(2-hydroxy-2-methylbutyl)piperazine-1-carboxylate
CID 114518427
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate
CID 66696088
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid (CID 132771137) is (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid is CC(C)(C)OC(=O)N1CCN(C[C@](N)(C(=O)O)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid?
The InChIKey is YOKMPVIKVISZMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-15(2,3)25-13(23)17(18,12(21)22)11-19-7-9-20(10-8-19)14(24)26-16(4,5)6/h7-11,18H2,1-6H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid?
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid has a molecular weight of 373.45 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 132771137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).