(2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid

C25H39N3O7 — CID 67083997

IUPAC(2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCC(c2ccc(OC(C)(C)C)cc2)[C@H](NC(=O)O)C(=O)O)CC1
InChIInChI=1S/C25H39N3O7/c1-24(2,3)34-18-9-7-17(8-10-18)19(20(21(29)30)26-22(31)32)11-12-27-13-15-28(16-14-27)23(33)35-25(4,5)6/h7-10,19-20,26H,11-16H2,1-6H3,(H,29,30)(H,31,32)/t19?,20-/m0/s1
InChIKeyVOEUQDJMOPALEE-ANYOKISRSA-N
MW493.60 g/mol
LogP3.61
Rot. Bonds8

About (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid

(2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid (PubChem CID 67083997) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid
PubChem CID67083997
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Name(2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCC(c2ccc(OC(C)(C)C)cc2)[C@H](NC(=O)O)C(=O)O)CC1
InChIInChI=1S/C25H39N3O7/c1-24(2,3)34-18-9-7-17(8-10-18)19(20(21(29)30)26-22(31)32)11-12-27-13-15-28(16-14-27)23(33)35-25(4,5)6/h7-10,19-20,26H,11-16H2,1-6H3,(H,29,30)(H,31,32)/t19?,20-/m0/s1
InChIKeyVOEUQDJMOPALEE-ANYOKISRSA-N
XLogP3.61
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid with MolForge

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Related Compounds

tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate
CID 175042530
(2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725114
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
3,3-dimethyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenoxycarbonylamino)pentanoic acid;methyl formate
CID 166459367
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]piperazine-1-carboxylate
CID 164786069
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
tert-butyl 4-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
CID 46594465
tert-butyl 4-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110949968

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid?
The IUPAC name of (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid (CID 67083997) is (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid.
What is the SMILES notation for (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid?
The canonical SMILES for (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid is CC(C)(C)OC(=O)N1CCN(CCC(c2ccc(OC(C)(C)C)cc2)[C@H](NC(=O)O)C(=O)O)CC1.
What is the InChIKey of (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid?
The InChIKey is VOEUQDJMOPALEE-ANYOKISRSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-24(2,3)34-18-9-7-17(8-10-18)19(20(21(29)30)26-22(31)32)11-12-27-13-15-28(16-14-27)23(33)35-25(4,5)6/h7-10,19-20,26H,11-16H2,1-6H3,(H,29,30)(H,31,32)/t19?,20-/m0/s1.
What are the key properties of (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid?
(2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid has a molecular weight of 493.60 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carboxyamino)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoic acid is sourced from PubChem (CID 67083997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).