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

C20H24N6O4S — CID 18322855

IUPAC3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(N=C(N)N)sc1C(=O)N(CC(=O)NC(CC(=O)O)c1ccccc1)C1CC1
InChIInChI=1S/C20H24N6O4S/c1-11-17(31-20(23-11)25-19(21)22)18(30)26(13-7-8-13)10-15(27)24-14(9-16(28)29)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,24,27)(H,28,29)(H4,21,22,23,25)
InChIKeyXVGBXCSFDUPSJN-UHFFFAOYSA-N
MW444.52 g/mol
LogP1.29
Rot. Bonds9

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

3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 18322855) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID18322855
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Name3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(N=C(N)N)sc1C(=O)N(CC(=O)NC(CC(=O)O)c1ccccc1)C1CC1
InChIInChI=1S/C20H24N6O4S/c1-11-17(31-20(23-11)25-19(21)22)18(30)26(13-7-8-13)10-15(27)24-14(9-16(28)29)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,24,27)(H,28,29)(H4,21,22,23,25)
InChIKeyXVGBXCSFDUPSJN-UHFFFAOYSA-N
XLogP1.29
TPSA164.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18322975
ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate
CID 54119285
3-[[cyclopropyl(ethyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 61195800
3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 43171871
5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid
CID 18322849
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 61202418
[3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]-3-oxo-1-phenylpropyl]urea
CID 24642983
3-[[2-(cyclopropylmethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61157097
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
3-[[cyclopentyl(methyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 61193959
(3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid
CID 67601750

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 18322855) is 3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid is Cc1nc(N=C(N)N)sc1C(=O)N(CC(=O)NC(CC(=O)O)c1ccccc1)C1CC1.
What is the InChIKey of 3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is XVGBXCSFDUPSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-11-17(31-20(23-11)25-19(21)22)18(30)26(13-7-8-13)10-15(27)24-14(9-16(28)29)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3,(H,24,27)(H,28,29)(H4,21,22,23,25).
What are the key properties of 3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 444.52 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[cyclopropyl-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18322855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).