(2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid

C17H19FN4O4S — CID 29132624

IUPAC(2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
SMILESNC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C17H19FN4O4S/c18-11-5-3-10(4-6-11)15-21-12(9-27-15)8-14(23)22-13(16(24)25)2-1-7-20-17(19)26/h3-6,9,13H,1-2,7-8H2,(H,22,23)(H,24,25)(H3,19,20,26)/t13-/m1/s1
InChIKeyHBOLYXCQGJLXEL-CYBMUJFWSA-N
MW394.43 g/mol
LogP1.51
Rot. Bonds9

About (2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid

(2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid (PubChem CID 29132624) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is (2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
PubChem CID29132624
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC Name(2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
SMILESNC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C17H19FN4O4S/c18-11-5-3-10(4-6-11)15-21-12(9-27-15)8-14(23)22-13(16(24)25)2-1-7-20-17(19)26/h3-6,9,13H,1-2,7-8H2,(H,22,23)(H,24,25)(H3,19,20,26)/t13-/m1/s1
InChIKeyHBOLYXCQGJLXEL-CYBMUJFWSA-N
XLogP1.51
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647486
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45369812
N-(3,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8572766
N-[2-(2-fluorophenyl)ethyl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 9490539
benzyl 2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 18271955
7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid
CID 119227175
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2R)-heptan-2-yl]acetamide
CID 36617877
2-[2-(4-aminophenyl)-1,3-thiazol-4-yl]-N-(3-hydroxypropyl)acetamide
CID 82547964
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45492023

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid (CID 29132624) is (2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid is NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccc(F)cc2)n1)C(=O)O.
What is the InChIKey of (2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid?
The InChIKey is HBOLYXCQGJLXEL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c18-11-5-3-10(4-6-11)15-21-12(9-27-15)8-14(23)22-13(16(24)25)2-1-7-20-17(19)26/h3-6,9,13H,1-2,7-8H2,(H,22,23)(H,24,25)(H3,19,20,26)/t13-/m1/s1.
What are the key properties of (2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid?
(2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid has a molecular weight of 394.43 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(carbamoylamino)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 29132624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).