3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid

C34H41NO8 — CID 67566880

IUPAC3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H](C(O)CC(=O)O)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H41NO8/c1-34(2,3)43-33(39)35-29-28(26(36)19-27(37)38)30(40-20-23-13-7-4-8-14-23)32(42-22-25-17-11-6-12-18-25)31(29)41-21-24-15-9-5-10-16-24/h4-18,26,28-32,36H,19-22H2,1-3H3,(H,35,39)(H,37,38)/t26?,28-,29-,30?,31+,32?/m0/s1
InChIKeyFVXJDXIJRYEPNI-BMKPXUTRSA-N
MW591.70 g/mol
LogP5.10
Rot. Bonds13

About 3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid

3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid (PubChem CID 67566880) has the molecular formula C34H41NO8 and a molecular weight of 591.70 g/mol. Its IUPAC name is 3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid
PubChem CID67566880
Molecular FormulaC34H41NO8
Molecular Weight591.70 g/mol
Exact Mass591.28
IUPAC Name3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H](C(O)CC(=O)O)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H41NO8/c1-34(2,3)43-33(39)35-29-28(26(36)19-27(37)38)30(40-20-23-13-7-4-8-14-23)32(42-22-25-17-11-6-12-18-25)31(29)41-21-24-15-9-5-10-16-24/h4-18,26,28-32,36H,19-22H2,1-3H3,(H,35,39)(H,37,38)/t26?,28-,29-,30?,31+,32?/m0/s1
InChIKeyFVXJDXIJRYEPNI-BMKPXUTRSA-N
XLogP5.10
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid
CID 19783378
methyl (1S,2S,3S)-2-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 101071905
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
(1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate
CID 158694689
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 102068558

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid?
The IUPAC name of 3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid (CID 67566880) is 3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid.
What is the SMILES notation for 3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid?
The canonical SMILES for 3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid is CC(C)(C)OC(=O)N[C@H]1[C@H](C(O)CC(=O)O)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid?
The InChIKey is FVXJDXIJRYEPNI-BMKPXUTRSA-N. The full InChI is InChI=1S/C34H41NO8/c1-34(2,3)43-33(39)35-29-28(26(36)19-27(37)38)30(40-20-23-13-7-4-8-14-23)32(42-22-25-17-11-6-12-18-25)31(29)41-21-24-15-9-5-10-16-24/h4-18,26,28-32,36H,19-22H2,1-3H3,(H,35,39)(H,37,38)/t26?,28-,29-,30?,31+,32?/m0/s1.
What are the key properties of 3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid?
3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid has a molecular weight of 591.70 g/mol, XLogP of 5.10, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid is sourced from PubChem (CID 67566880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).