3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid

C22H29N5O5S — CID 46881537

IUPAC3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid
SMILESCCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCC(=O)O)cc2C)ncn1
InChIInChI=1S/C22H29N5O5S/c1-3-10-27(13-16-4-5-16)20-12-19(23-14-24-20)22(30)26-18-7-6-17(11-15(18)2)33(31,32)25-9-8-21(28)29/h6-7,11-12,14,16,25H,3-5,8-10,13H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyDYXSXMCLMXPWDO-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.42
Rot. Bonds12

About 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid

3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid (PubChem CID 46881537) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid
PubChem CID46881537
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid
SMILESCCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCC(=O)O)cc2C)ncn1
InChIInChI=1S/C22H29N5O5S/c1-3-10-27(13-16-4-5-16)20-12-19(23-14-24-20)22(30)26-18-7-6-17(11-15(18)2)33(31,32)25-9-8-21(28)29/h6-7,11-12,14,16,25H,3-5,8-10,13H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyDYXSXMCLMXPWDO-UHFFFAOYSA-N
XLogP2.42
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid (CID 46881537) is 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid is CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCC(=O)O)cc2C)ncn1.
What is the InChIKey of 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
The InChIKey is DYXSXMCLMXPWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-3-10-27(13-16-4-5-16)20-12-19(23-14-24-20)22(30)26-18-7-6-17(11-15(18)2)33(31,32)25-9-8-21(28)29/h6-7,11-12,14,16,25H,3-5,8-10,13H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid has a molecular weight of 475.57 g/mol, XLogP of 2.42, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 46881537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).