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

C18H21N5O4S — CID 70202012

IUPAC3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
SMILESCc1sccc1C(CC(=O)O)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C18H21N5O4S/c1-10-13(5-6-28-10)14(8-16(25)26)23-15(24)9-21-17(27)11-3-2-4-12(7-11)22-18(19)20/h2-7,14H,8-9H2,1H3,(H,21,27)(H,23,24)(H,25,26)(H4,19,20,22)
InChIKeyOVXGPXDUHJCWIO-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.02
Rot. Bonds8

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

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid (PubChem CID 70202012) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
PubChem CID70202012
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
SMILESCc1sccc1C(CC(=O)O)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C18H21N5O4S/c1-10-13(5-6-28-10)14(8-16(25)26)23-15(24)9-21-17(27)11-3-2-4-12(7-11)22-18(19)20/h2-7,14H,8-9H2,1H3,(H,21,27)(H,23,24)(H,25,26)(H4,19,20,22)
InChIKeyOVXGPXDUHJCWIO-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
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

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
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
3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745254
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745487
ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate
CID 19357362
3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid
CID 70072609
ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54039912

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid?
The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid (CID 70202012) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid.
What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid?
The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid is Cc1sccc1C(CC(=O)O)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1.
What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid?
The InChIKey is OVXGPXDUHJCWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-10-13(5-6-28-10)14(8-16(25)26)23-15(24)9-21-17(27)11-3-2-4-12(7-11)22-18(19)20/h2-7,14H,8-9H2,1H3,(H,21,27)(H,23,24)(H,25,26)(H4,19,20,22).
What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid?
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid has a molecular weight of 403.46 g/mol, XLogP of 1.02, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid is sourced from PubChem (CID 70202012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).