4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C15H26N4O6 — CID 176682010

IUPAC4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1CCN(C(=O)CN)CC1
InChIInChI=1S/C15H26N4O6/c1-15(2,3)25-14(24)17-10(8-12(21)22)13(23)19-6-4-18(5-7-19)11(20)9-16/h10H,4-9,16H2,1-3H3,(H,17,24)(H,21,22)
InChIKeyLHEPYCQUWGNXHI-UHFFFAOYSA-N
MW358.40 g/mol
LogP-1.02
Rot. Bonds5

About 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 176682010) has the molecular formula C15H26N4O6 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID176682010
Molecular FormulaC15H26N4O6
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1CCN(C(=O)CN)CC1
InChIInChI=1S/C15H26N4O6/c1-15(2,3)25-14(24)17-10(8-12(21)22)13(23)19-6-4-18(5-7-19)11(20)9-16/h10H,4-9,16H2,1-3H3,(H,17,24)(H,21,22)
InChIKeyLHEPYCQUWGNXHI-UHFFFAOYSA-N
XLogP-1.02
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
tert-butyl N-[(2R)-1-(4-methylpiperazin-1-yl)-3-[[(2R)-3-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 167343702
tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 171378255
tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate;hydrochloride
CID 54759044
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid
CID 156692159
tert-butyl N-[1-(4-aminopiperidin-1-yl)-1-oxopentan-2-yl]carbamate
CID 50987865
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
CID 22494711
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 176682010) is 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1CCN(C(=O)CN)CC1.
What is the InChIKey of 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is LHEPYCQUWGNXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O6/c1-15(2,3)25-14(24)17-10(8-12(21)22)13(23)19-6-4-18(5-7-19)11(20)9-16/h10H,4-9,16H2,1-3H3,(H,17,24)(H,21,22).
What are the key properties of 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 358.40 g/mol, XLogP of -1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 176682010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).