2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C21H21N5O3S — CID 118138581

IUPAC2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1cccc(-c2cscn2)c1)NC(=O)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C21H21N5O3S/c22-17(20(28)29)9-13-4-6-15(7-5-13)19(27)26-21(23)24-10-14-2-1-3-16(8-14)18-11-30-12-25-18/h1-8,11-12,17H,9-10,22H2,(H,28,29)(H3,23,24,26,27)
InChIKeyXZDUQFCHITVVDM-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.01
Rot. Bonds7

About 2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138581) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138581
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1cccc(-c2cscn2)c1)NC(=O)c1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C21H21N5O3S/c22-17(20(28)29)9-13-4-6-15(7-5-13)19(27)26-21(23)24-10-14-2-1-3-16(8-14)18-11-30-12-25-18/h1-8,11-12,17H,9-10,22H2,(H,28,29)(H3,23,24,26,27)
InChIKeyXZDUQFCHITVVDM-UHFFFAOYSA-N
XLogP2.01
TPSA143.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.01
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'}

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Related Compounds

2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138580
(2S)-2-amino-3-[4-[[N'-[[2-(3-fluorophenyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138482
(2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138669
(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138500
2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138838
(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138801
(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138748
(2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138734
(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 127047046
2-amino-3-[4-[[N'-[[2-chloro-6-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138781
2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138696
(2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138534

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138581) is 2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1cccc(-c2cscn2)c1)NC(=O)c1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is XZDUQFCHITVVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c22-17(20(28)29)9-13-4-6-15(7-5-13)19(27)26-21(23)24-10-14-2-1-3-16(8-14)18-11-30-12-25-18/h1-8,11-12,17H,9-10,22H2,(H,28,29)(H3,23,24,26,27).
What are the key properties of 2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 423.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[N'-[[3-(1,3-thiazol-4-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).