2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid

C28H34N2O5S — CID 18615629

IUPAC2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(OC(=O)N2CCSCC2)cc1)NC(=O)C1CCCCC1Cc1ccccc1
InChIInChI=1S/C28H34N2O5S/c31-26(24-9-5-4-8-22(24)18-20-6-2-1-3-7-20)29-25(27(32)33)19-21-10-12-23(13-11-21)35-28(34)30-14-16-36-17-15-30/h1-3,6-7,10-13,22,24-25H,4-5,8-9,14-19H2,(H,29,31)(H,32,33)
InChIKeyVOFSSMORXSZPES-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.40
Rot. Bonds8

About 2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid

2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid (PubChem CID 18615629) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid
PubChem CID18615629
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Name2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(OC(=O)N2CCSCC2)cc1)NC(=O)C1CCCCC1Cc1ccccc1
InChIInChI=1S/C28H34N2O5S/c31-26(24-9-5-4-8-22(24)18-20-6-2-1-3-7-20)29-25(27(32)33)19-21-10-12-23(13-11-21)35-28(34)30-14-16-36-17-15-30/h1-3,6-7,10-13,22,24-25H,4-5,8-9,14-19H2,(H,29,31)(H,32,33)
InChIKeyVOFSSMORXSZPES-UHFFFAOYSA-N
XLogP4.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869014
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70478898
2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 22093372
(2S)-2-(cyclohexylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 66546555
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(4-phenoxyphenyl) thiomorpholine-4-carboxylate
CID 15225159
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612
2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 22888788
2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 143603300
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of 2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid (CID 18615629) is 2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid is O=C(O)C(Cc1ccc(OC(=O)N2CCSCC2)cc1)NC(=O)C1CCCCC1Cc1ccccc1.
What is the InChIKey of 2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid?
The InChIKey is VOFSSMORXSZPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5S/c31-26(24-9-5-4-8-22(24)18-20-6-2-1-3-7-20)29-25(27(32)33)19-21-10-12-23(13-11-21)35-28(34)30-14-16-36-17-15-30/h1-3,6-7,10-13,22,24-25H,4-5,8-9,14-19H2,(H,29,31)(H,32,33).
What are the key properties of 2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid?
2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid has a molecular weight of 510.66 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 18615629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).