2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid

C28H38N2O5 — CID 155988096

IUPAC2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
SMILESCc1cccc(CCN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3cccc(OC(C)C)c3)[C@@H](O)CC2)c1
InChIInChI=1S/C28H38N2O5/c1-19(2)35-24-9-5-8-23(17-24)29-25-12-10-22(11-13-26(25)31)28(34)30(18-27(32)33)15-14-21-7-4-6-20(3)16-21/h4-9,16-17,19,22,25-26,29,31H,10-15,18H2,1-3H3,(H,32,33)/t22-,25+,26+/m1/s1
InChIKeyLUMLFTZJPUPWQA-RZFJZAQRSA-N
MW482.62 g/mol
LogP4.27
Rot. Bonds10

About 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid

2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid (PubChem CID 155988096) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
PubChem CID155988096
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
SMILESCc1cccc(CCN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3cccc(OC(C)C)c3)[C@@H](O)CC2)c1
InChIInChI=1S/C28H38N2O5/c1-19(2)35-24-9-5-8-23(17-24)29-25-12-10-22(11-13-26(25)31)28(34)30(18-27(32)33)15-14-21-7-4-6-20(3)16-21/h4-9,16-17,19,22,25-26,29,31H,10-15,18H2,1-3H3,(H,32,33)/t22-,25+,26+/m1/s1
InChIKeyLUMLFTZJPUPWQA-RZFJZAQRSA-N
XLogP4.27
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-(2-phenylethyl)amino]acetic acid
CID 129455372
2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
CID 110161255
2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-ylanilino)cycloheptanecarbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
CID 129457547
2-[[(1R,4S,5S)-4-hydroxy-5-(2-propan-2-yloxyanilino)cycloheptanecarbonyl]-[(4-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 110161281
2-[cyclobutanecarbonyl(2-phenylethyl)amino]acetic acid
CID 119347597
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
2-[cyclopropyl-[2-(3-propan-2-yloxyphenyl)acetyl]amino]acetic acid
CID 119194970
2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
CID 54210960
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid
CID 110161278
2-[cyclopentyl-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 65058788
[3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate
CID 54205965
2-phenyl-N-(3-propan-2-yloxyphenyl)acetamide
CID 6458056

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid (CID 155988096) is 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid is Cc1cccc(CCN(CC(=O)O)C(=O)[C@@H]2CC[C@H](Nc3cccc(OC(C)C)c3)[C@@H](O)CC2)c1.
What is the InChIKey of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
The InChIKey is LUMLFTZJPUPWQA-RZFJZAQRSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-19(2)35-24-9-5-8-23(17-24)29-25-12-10-22(11-13-26(25)31)28(34)30(18-27(32)33)15-14-21-7-4-6-20(3)16-21/h4-9,16-17,19,22,25-26,29,31H,10-15,18H2,1-3H3,(H,32,33)/t22-,25+,26+/m1/s1.
What are the key properties of 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid has a molecular weight of 482.62 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4S,5S)-4-hydroxy-5-(3-propan-2-yloxyanilino)cycloheptanecarbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 155988096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).