3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid

C22H22N6O4S — CID 18322975

IUPAC3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESNC(N)=Nc1nc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C22H22N6O4S/c23-21(24)28-22-27-18(19(33-22)14-9-5-2-6-10-14)20(32)25-12-16(29)26-15(11-17(30)31)13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,25,32)(H,26,29)(H,30,31)(H4,23,24,27,28)
InChIKeyOCBVDVUTJLPACH-UHFFFAOYSA-N
MW466.52 g/mol
LogP1.78
Rot. Bonds9

About 3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid

3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 18322975) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID18322975
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESNC(N)=Nc1nc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C22H22N6O4S/c23-21(24)28-22-27-18(19(33-22)14-9-5-2-6-10-14)20(32)25-12-16(29)26-15(11-17(30)31)13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,25,32)(H,26,29)(H,30,31)(H4,23,24,27,28)
InChIKeyOCBVDVUTJLPACH-UHFFFAOYSA-N
XLogP1.78
TPSA172.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18322905
ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate
CID 54119285
3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18322855
3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 70001978
5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid
CID 54209191
2-(4,5-diphenyl-1,3-thiazol-2-yl)guanidine;hydrochloride
CID 42945443
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 71240288
(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 87582713
3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43092663
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 18322975) is 3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid is NC(N)=Nc1nc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2)c(-c2ccccc2)s1.
What is the InChIKey of 3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is OCBVDVUTJLPACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c23-21(24)28-22-27-18(19(33-22)14-9-5-2-6-10-14)20(32)25-12-16(29)26-15(11-17(30)31)13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,25,32)(H,26,29)(H,30,31)(H4,23,24,27,28).
What are the key properties of 3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 466.52 g/mol, XLogP of 1.78, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18322975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).