(2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid

C25H21N3O3S — CID 58874688

IUPAC(2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid
SMILESO=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H21N3O3S/c29-24(30)21(15-17-7-3-1-4-8-17)28-25(31)26-20-13-11-18(12-14-20)22-16-32-23(27-22)19-9-5-2-6-10-19/h1-14,16,21H,15H2,(H,29,30)(H2,26,28,31)/t21-/m0/s1
InChIKeyULXKYVHCFBOMMQ-NRFANRHFSA-N
MW443.53 g/mol
LogP5.29
Rot. Bonds7

About (2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid

(2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid (PubChem CID 58874688) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid
PubChem CID58874688
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name(2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid
SMILESO=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H21N3O3S/c29-24(30)21(15-17-7-3-1-4-8-17)28-25(31)26-20-13-11-18(12-14-20)22-16-32-23(27-22)19-9-5-2-6-10-19/h1-14,16,21H,15H2,(H,29,30)(H2,26,28,31)/t21-/m0/s1
InChIKeyULXKYVHCFBOMMQ-NRFANRHFSA-N
XLogP5.29
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
1-(4-chlorophenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 108780501
1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-phenylurea
CID 108784173
1-(3,5-difluorophenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286296
(2R)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902316
1-(3-fluorophenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286299
1-(3-chloro-4-methylphenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286290
1-phenyl-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 4274968
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
2-(4-methoxyphenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 2978424
benzyl N-[2-oxo-2-[4-(2-phenyl-1,3-thiazol-4-yl)anilino]ethyl]carbamate
CID 58874869

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid (CID 58874688) is (2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid is O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is ULXKYVHCFBOMMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-24(30)21(15-17-7-3-1-4-8-17)28-25(31)26-20-13-11-18(12-14-20)22-16-32-23(27-22)19-9-5-2-6-10-19/h1-14,16,21H,15H2,(H,29,30)(H2,26,28,31)/t21-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid?
(2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 443.53 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 58874688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).