(2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid

C17H21N5O4S — CID 8971436

IUPAC(2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
SMILESC/C(=N/Nc1nc(C)cc(C)n1)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C17H21N5O4S/c1-10-9-11(2)19-17(18-10)21-20-12(3)14-5-7-15(8-6-14)27(25,26)22-13(4)16(23)24/h5-9,13,22H,1-4H3,(H,23,24)(H,18,19,21)/b20-12-/t13-/m0/s1
InChIKeyBDQCVEKYEDUTAU-RQZLXBNYSA-N
MW391.45 g/mol
LogP1.68
Rot. Bonds7

About (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid

(2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 8971436) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
PubChem CID8971436
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name(2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
SMILESC/C(=N/Nc1nc(C)cc(C)n1)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C17H21N5O4S/c1-10-9-11(2)19-17(18-10)21-20-12(3)14-5-7-15(8-6-14)27(25,26)22-13(4)16(23)24/h5-9,13,22H,1-4H3,(H,23,24)(H,18,19,21)/b20-12-/t13-/m0/s1
InChIKeyBDQCVEKYEDUTAU-RQZLXBNYSA-N
XLogP1.68
TPSA133.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic 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

(2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid
CID 8978780
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
CID 40882052
4-[(E)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 135775097
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013557
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 142835559
(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 163865049
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid
CID 67589218
(2R)-2-[(4-formylphenyl)sulfonylamino]propanoic acid
CID 89012126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid (CID 8971436) is (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid is C/C(=N/Nc1nc(C)cc(C)n1)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is BDQCVEKYEDUTAU-RQZLXBNYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-10-9-11(2)19-17(18-10)21-20-12(3)14-5-7-15(8-6-14)27(25,26)22-13(4)16(23)24/h5-9,13,22H,1-4H3,(H,23,24)(H,18,19,21)/b20-12-/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
(2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 391.45 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 8971436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).