(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid

C27H33N5O6S — CID 22896500

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2cc(N[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)O)ncn2)cc1
InChIInChI=1S/C27H33N5O6S/c1-18(2)16-32(39(36,37)22-12-6-19(3)7-13-22)25-15-24(28-17-29-25)30-23(26(33)34)14-20-8-10-21(11-9-20)38-27(35)31(4)5/h6-13,15,17-18,23H,14,16H2,1-5H3,(H,33,34)(H,28,29,30)/t23-/m0/s1
InChIKeyVTRDBEBZSVTPHZ-QHCPKHFHSA-N
MW555.66 g/mol
LogP3.80
Rot. Bonds11

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 22896500) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid
PubChem CID22896500
Molecular FormulaC27H33N5O6S
Molecular Weight555.66 g/mol
Exact Mass555.22
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2cc(N[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)O)ncn2)cc1
InChIInChI=1S/C27H33N5O6S/c1-18(2)16-32(39(36,37)22-12-6-19(3)7-13-22)25-15-24(28-17-29-25)30-23(26(33)34)14-20-8-10-21(11-9-20)38-27(35)31(4)5/h6-13,15,17-18,23H,14,16H2,1-5H3,(H,33,34)(H,28,29,30)/t23-/m0/s1
InChIKeyVTRDBEBZSVTPHZ-QHCPKHFHSA-N
XLogP3.80
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(4-chlorophenyl)sulfonyl-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10326527
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 10280463
2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-propylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10461486
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate
CID 67263068
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 10300613
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
CID 11455617
(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22896438
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901196
(2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10437124
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid
CID 10179561
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid
CID 10160058
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid (CID 22896500) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc(N[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)O)ncn2)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is VTRDBEBZSVTPHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-18(2)16-32(39(36,37)22-12-6-19(3)7-13-22)25-15-24(28-17-29-25)30-23(26(33)34)14-20-8-10-21(11-9-20)38-27(35)31(4)5/h6-13,15,17-18,23H,14,16H2,1-5H3,(H,33,34)(H,28,29,30)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 555.66 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 22896500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).