2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid

C28H27N3O5 — CID 139844137

IUPAC2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid
SMILESNC(Cc1ccc(OC(=O)N(CCc2coc(-c3ccccc3)n2)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C28H27N3O5/c29-25(27(32)33)17-20-11-13-24(14-12-20)36-28(34)31(18-21-7-3-1-4-8-21)16-15-23-19-35-26(30-23)22-9-5-2-6-10-22/h1-14,19,25H,15-18,29H2,(H,32,33)
InChIKeyUKCBLQNYOKQKSV-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.54
Rot. Bonds10

About 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid

2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid (PubChem CID 139844137) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid
PubChem CID139844137
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid
SMILESNC(Cc1ccc(OC(=O)N(CCc2coc(-c3ccccc3)n2)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C28H27N3O5/c29-25(27(32)33)17-20-11-13-24(14-12-20)36-28(34)31(18-21-7-3-1-4-8-21)16-15-23-19-35-26(30-23)22-9-5-2-6-10-22/h1-14,19,25H,15-18,29H2,(H,32,33)
InChIKeyUKCBLQNYOKQKSV-UHFFFAOYSA-N
XLogP4.54
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid with MolForge

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Related Compounds

2-[acetyl-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-phenylacetic acid
CID 142216313
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
CID 162650291
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
(2-phenyl-1,3-oxazol-4-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 31718301
N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
CID 120886769
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid
CID 70664290
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid
CID 154562195
N-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide
CID 166392327

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid (CID 139844137) is 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid is NC(Cc1ccc(OC(=O)N(CCc2coc(-c3ccccc3)n2)Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid?
The InChIKey is UKCBLQNYOKQKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c29-25(27(32)33)17-20-11-13-24(14-12-20)36-28(34)31(18-21-7-3-1-4-8-21)16-15-23-19-35-26(30-23)22-9-5-2-6-10-22/h1-14,19,25H,15-18,29H2,(H,32,33).
What are the key properties of 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid?
2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid has a molecular weight of 485.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[benzyl-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 139844137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).