(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

C25H31NO7 — CID 22876405

IUPAC(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C25H31NO7/c1-25(2,3)33-24(30)26-19(12-16-7-5-4-6-8-16)20(27)14-18(23(28)29)11-17-9-10-21-22(13-17)32-15-31-21/h4-10,13,18-20,27H,11-12,14-15H2,1-3H3,(H,26,30)(H,28,29)/t18-,19+,20+/m1/s1
InChIKeyOJCPYSAYTQLQDK-AABGKKOBSA-N
MW457.52 g/mol
LogP3.55
Rot. Bonds9

About (2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 22876405) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is (2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID22876405
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C25H31NO7/c1-25(2,3)33-24(30)26-19(12-16-7-5-4-6-8-16)20(27)14-18(23(28)29)11-17-9-10-21-22(13-17)32-15-31-21/h4-10,13,18-20,27H,11-12,14-15H2,1-3H3,(H,26,30)(H,28,29)/t18-,19+,20+/m1/s1
InChIKeyOJCPYSAYTQLQDK-AABGKKOBSA-N
XLogP3.55
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 22874299
(2R,4S,5S)-2-[(3-cyanophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874291
4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 21221103
4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332851
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole
CID 158687967
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate
CID 140542185
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The IUPAC name of (2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 22876405) is (2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.
What is the SMILES notation for (2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The canonical SMILES for (2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The InChIKey is OJCPYSAYTQLQDK-AABGKKOBSA-N. The full InChI is InChI=1S/C25H31NO7/c1-25(2,3)33-24(30)26-19(12-16-7-5-4-6-8-16)20(27)14-18(23(28)29)11-17-9-10-21-22(13-17)32-15-31-21/h4-10,13,18-20,27H,11-12,14-15H2,1-3H3,(H,26,30)(H,28,29)/t18-,19+,20+/m1/s1.
What are the key properties of (2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 457.52 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 22876405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).