(2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C27H33NO6 — CID 59963898

IUPAC(2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)C1(c2ccc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)CCCC1
InChIInChI=1S/C27H33NO6/c1-26(2,3)34-24(31)27(15-7-8-16-27)21-13-11-19(12-14-21)17-22(23(29)30)28-25(32)33-18-20-9-5-4-6-10-20/h4-6,9-14,22H,7-8,15-18H2,1-3H3,(H,28,32)(H,29,30)/t22-/m1/s1
InChIKeyLNMLSXCMDHCQBR-JOCHJYFZSA-N
MW467.56 g/mol
LogP4.76
Rot. Bonds8

About (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 59963898) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID59963898
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name(2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)C1(c2ccc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)CCCC1
InChIInChI=1S/C27H33NO6/c1-26(2,3)34-24(31)27(15-7-8-16-27)21-13-11-19(12-14-21)17-22(23(29)30)28-25(32)33-18-20-9-5-4-6-10-20/h4-6,9-14,22H,7-8,15-18H2,1-3H3,(H,28,32)(H,29,30)/t22-/m1/s1
InChIKeyLNMLSXCMDHCQBR-JOCHJYFZSA-N
XLogP4.76
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

tert-butyl 1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenyl]cyclopropane-1-carboxylate
CID 54311350
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoic acid
CID 70038207
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 59963898) is (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(C)OC(=O)C1(c2ccc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)CCCC1.
What is the InChIKey of (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is LNMLSXCMDHCQBR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33NO6/c1-26(2,3)34-24(31)27(15-7-8-16-27)21-13-11-19(12-14-21)17-22(23(29)30)28-25(32)33-18-20-9-5-4-6-10-20/h4-6,9-14,22H,7-8,15-18H2,1-3H3,(H,28,32)(H,29,30)/t22-/m1/s1.
What are the key properties of (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 467.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59963898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).