2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid

C27H39FN2O6 — CID 175177118

IUPAC2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid
SMILESC=C(C)N(CCCC(C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H39FN2O6/c1-17(2)29(22-16-20(22)18-11-13-19(28)14-12-18)15-9-10-21(23(31)32)30(24(33)35-26(3,4)5)25(34)36-27(6,7)8/h11-14,20-22H,1,9-10,15-16H2,2-8H3,(H,31,32)/t20-,21?,22+/m0/s1
InChIKeyKZSMRASRZVQJID-JAFNVKOHSA-N
MW506.62 g/mol
LogP5.92
Rot. Bonds9

About 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid (PubChem CID 175177118) has the molecular formula C27H39FN2O6 and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid.

Molecular Properties

Compound Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid
PubChem CID175177118
Molecular FormulaC27H39FN2O6
Molecular Weight506.62 g/mol
Exact Mass506.28
IUPAC Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid
SMILESC=C(C)N(CCCC(C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H39FN2O6/c1-17(2)29(22-16-20(22)18-11-13-19(28)14-12-18)15-9-10-21(23(31)32)30(24(33)35-26(3,4)5)25(34)36-27(6,7)8/h11-14,20-22H,1,9-10,15-16H2,2-8H3,(H,31,32)/t20-,21?,22+/m0/s1
InChIKeyKZSMRASRZVQJID-JAFNVKOHSA-N
XLogP5.92
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743
tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
CID 130199105
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486468
(2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid
CID 122457821
tert-butyl N-(1-aminopentan-3-yl)-N-[(1R)-2-phenylcyclopropyl]carbamate
CID 145307586
tert-butyl N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamate
CID 122488182
tert-butyl N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylcarbamate
CID 156539010
(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid
CID 122460499
methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 155162638
4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 175208090
tert-butyl N-[[1-(diethylaminomethyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 155265703

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid?
The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid (CID 175177118) is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid.
What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid?
The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid is C=C(C)N(CCCC(C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid?
The InChIKey is KZSMRASRZVQJID-JAFNVKOHSA-N. The full InChI is InChI=1S/C27H39FN2O6/c1-17(2)29(22-16-20(22)18-11-13-19(28)14-12-18)15-9-10-21(23(31)32)30(24(33)35-26(3,4)5)25(34)36-27(6,7)8/h11-14,20-22H,1,9-10,15-16H2,2-8H3,(H,31,32)/t20-,21?,22+/m0/s1.
What are the key properties of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid?
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid has a molecular weight of 506.62 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid is sourced from PubChem (CID 175177118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).