(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid

C23H33N5O3 — CID 90457709

IUPAC(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@@H](C)CC(=O)O)cc1NC(=O)Nc1cncnc1
InChIInChI=1S/C23H33N5O3/c1-15(2)12-28(13-16(3)4)21-7-6-18(17(5)8-22(29)30)9-20(21)27-23(31)26-19-10-24-14-25-11-19/h6-7,9-11,14-17H,8,12-13H2,1-5H3,(H,29,30)(H2,26,27,31)/t17-/m0/s1
InChIKeyLJCAFMSKDUEZRV-KRWDZBQOSA-N
MW427.55 g/mol
LogP4.82
Rot. Bonds10

About (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid

(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid (PubChem CID 90457709) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
PubChem CID90457709
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@@H](C)CC(=O)O)cc1NC(=O)Nc1cncnc1
InChIInChI=1S/C23H33N5O3/c1-15(2)12-28(13-16(3)4)21-7-6-18(17(5)8-22(29)30)9-20(21)27-23(31)26-19-10-24-14-25-11-19/h6-7,9-11,14-17H,8,12-13H2,1-5H3,(H,29,30)(H2,26,27,31)/t17-/m0/s1
InChIKeyLJCAFMSKDUEZRV-KRWDZBQOSA-N
XLogP4.82
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic 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

8-{3-[1-(tert-butylamino)-2-cyano-(Z)-1-iminomethylamino]phenyl}-8-(3-pyridyl)-(E)-7-octenoic acid
CID 10670440
6-{3-[2-cyano-1-(2-dimethylaminoethylamino)-(E)-1-iminomethylamino]phenyl}-6-(3-pyridyl)-(E)-5-hexenoic acid
CID 10764618
1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea
CID 166632056
(4-((5-(Aminocarbonyl)-4-((3-methylphenyl)amino)pyrimidin-2-YL)amino)phenyl)acetic acid
CID 24871491
3-[3-[3-[(4-Cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
CID 73295142
3-[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297227
3-[4-[3-[(4-Cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
CID 73297230
3-[[4-[2-(Prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 78323782
3-[4-[3-Methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid
CID 118307549
3-[3-[3-Methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid
CID 118307637
(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 118676089
(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 118684057

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid (CID 90457709) is (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc([C@@H](C)CC(=O)O)cc1NC(=O)Nc1cncnc1.
What is the InChIKey of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
The InChIKey is LJCAFMSKDUEZRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-15(2)12-28(13-16(3)4)21-7-6-18(17(5)8-22(29)30)9-20(21)27-23(31)26-19-10-24-14-25-11-19/h6-7,9-11,14-17H,8,12-13H2,1-5H3,(H,29,30)(H2,26,27,31)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid?
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid has a molecular weight of 427.55 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid is sourced from PubChem (CID 90457709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).