(3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid

C13H13N3O3S — CID 1085203

IUPAC(3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
SMILESO=C(O)C[C@H](CC(=O)Nc1nncs1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c17-11(15-13-16-14-8-20-13)6-10(7-12(18)19)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,18,19)(H,15,16,17)/t10-/m0/s1
InChIKeyYGDQIDGTLSPHRA-JTQLQIEISA-N
MW291.33 g/mol
LogP2.13
Rot. Bonds6

About (3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid

(3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid (PubChem CID 1085203) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
PubChem CID1085203
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
SMILESO=C(O)C[C@H](CC(=O)Nc1nncs1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c17-11(15-13-16-14-8-20-13)6-10(7-12(18)19)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,18,19)(H,15,16,17)/t10-/m0/s1
InChIKeyYGDQIDGTLSPHRA-JTQLQIEISA-N
XLogP2.13
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-5-oxo-3-phenyl-5-[(4-phenyl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 2039739
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
2-phenylsulfanyl-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 35523950
(2R)-2-phenyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)acetic acid
CID 61193281
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 50740512
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 98305014
2-(benzylamino)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19164003
N-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]-2-phenylacetamide
CID 29370573
2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 62878500
5-(benzylamino)-5-oxo-3-phenylpentanoic acid
CID 70196436
2-(2-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29369711
(3S)-3-methyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoate
CID 6924971

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The IUPAC name of (3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid (CID 1085203) is (3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid.
What is the SMILES notation for (3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The canonical SMILES for (3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid is O=C(O)C[C@H](CC(=O)Nc1nncs1)c1ccccc1.
What is the InChIKey of (3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The InChIKey is YGDQIDGTLSPHRA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-11(15-13-16-14-8-20-13)6-10(7-12(18)19)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,18,19)(H,15,16,17)/t10-/m0/s1.
What are the key properties of (3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
(3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid is sourced from PubChem (CID 1085203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).