3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid

C27H27N3O3S — CID 137350763

IUPAC3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid
SMILESO=C(O)CC(Sc1ccccc1NC(=O)c1ccc(NC2=CCCCN2)cc1)c1ccccc1
InChIInChI=1S/C27H27N3O3S/c31-26(32)18-24(19-8-2-1-3-9-19)34-23-11-5-4-10-22(23)30-27(33)20-13-15-21(16-14-20)29-25-12-6-7-17-28-25/h1-5,8-16,24,28-29H,6-7,17-18H2,(H,30,33)(H,31,32)
InChIKeyNEEBWBPNISKFIZ-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.88
Rot. Bonds9

About 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid

3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid (PubChem CID 137350763) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid
PubChem CID137350763
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid
SMILESO=C(O)CC(Sc1ccccc1NC(=O)c1ccc(NC2=CCCCN2)cc1)c1ccccc1
InChIInChI=1S/C27H27N3O3S/c31-26(32)18-24(19-8-2-1-3-9-19)34-23-11-5-4-10-22(23)30-27(33)20-13-15-21(16-14-20)29-25-12-6-7-17-28-25/h1-5,8-16,24,28-29H,6-7,17-18H2,(H,30,33)(H,31,32)
InChIKeyNEEBWBPNISKFIZ-UHFFFAOYSA-N
XLogP5.88
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
CID 137351412
3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
CID 137351191
3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 137351317
3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10181425
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10165219
3-[2-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10298192
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268573
4-(methylamino)-N-(2-methylsulfanylphenyl)benzamide
CID 107643040
(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 68969030
3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid
CID 22268602
3-[2-[[4-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268403

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid (CID 137350763) is 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid is O=C(O)CC(Sc1ccccc1NC(=O)c1ccc(NC2=CCCCN2)cc1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid?
The InChIKey is NEEBWBPNISKFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c31-26(32)18-24(19-8-2-1-3-9-19)34-23-11-5-4-10-22(23)30-27(33)20-13-15-21(16-14-20)29-25-12-6-7-17-28-25/h1-5,8-16,24,28-29H,6-7,17-18H2,(H,30,33)(H,31,32).
What are the key properties of 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid?
3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid has a molecular weight of 473.60 g/mol, XLogP of 5.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 137350763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).