3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid

C18H21N5O4S — CID 57127045

IUPAC3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid
SMILESCc1cc(NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)c(CCC(=O)O)s1
InChIInChI=1S/C18H21N5O4S/c1-10-7-13(14(28-10)5-6-16(25)26)23-15(24)9-21-17(27)11-3-2-4-12(8-11)22-18(19)20/h2-4,7-8H,5-6,9H2,1H3,(H,21,27)(H,23,24)(H,25,26)(H4,19,20,22)
InChIKeyRADISSSYJVNYQO-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.35
Rot. Bonds8

About 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid

3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid (PubChem CID 57127045) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid
PubChem CID57127045
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid
SMILESCc1cc(NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)c(CCC(=O)O)s1
InChIInChI=1S/C18H21N5O4S/c1-10-7-13(14(28-10)5-6-16(25)26)23-15(24)9-21-17(27)11-3-2-4-12(8-11)22-18(19)20/h2-4,7-8H,5-6,9H2,1H3,(H,21,27)(H,23,24)(H,25,26)(H4,19,20,22)
InChIKeyRADISSSYJVNYQO-UHFFFAOYSA-N
XLogP1.35
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
CID 91503513
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid
CID 70060057
3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 21191385
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid
CID 90778594
2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid
CID 70211014
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid?
The IUPAC name of 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid (CID 57127045) is 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid is Cc1cc(NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)c(CCC(=O)O)s1.
What is the InChIKey of 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid?
The InChIKey is RADISSSYJVNYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-10-7-13(14(28-10)5-6-16(25)26)23-15(24)9-21-17(27)11-3-2-4-12(8-11)22-18(19)20/h2-4,7-8H,5-6,9H2,1H3,(H,21,27)(H,23,24)(H,25,26)(H4,19,20,22).
What are the key properties of 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid?
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid has a molecular weight of 403.46 g/mol, XLogP of 1.35, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid is sourced from PubChem (CID 57127045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).