(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C22H21N3O5S — CID 102023112

IUPAC(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESNC(=O)Nc1cccc(-c2cccc(S(=O)(=O)N[C@H](CC(=O)O)c3ccccc3)c2)c1
InChIInChI=1S/C22H21N3O5S/c23-22(28)24-18-10-4-8-16(12-18)17-9-5-11-19(13-17)31(29,30)25-20(14-21(26)27)15-6-2-1-3-7-15/h1-13,20,25H,14H2,(H,26,27)(H3,23,24,28)/t20-/m1/s1
InChIKeyHRQRCBHBVPQEDS-HXUWFJFHSA-N
MW439.49 g/mol
LogP3.34
Rot. Bonds8

About (3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 102023112) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is (3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID102023112
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESNC(=O)Nc1cccc(-c2cccc(S(=O)(=O)N[C@H](CC(=O)O)c3ccccc3)c2)c1
InChIInChI=1S/C22H21N3O5S/c23-22(28)24-18-10-4-8-16(12-18)17-9-5-11-19(13-17)31(29,30)25-20(14-21(26)27)15-6-2-1-3-7-15/h1-13,20,25H,14H2,(H,26,27)(H3,23,24,28)/t20-/m1/s1
InChIKeyHRQRCBHBVPQEDS-HXUWFJFHSA-N
XLogP3.34
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid
CID 59901447
(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023138
3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid
CID 21043153
3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 142000261
ethyl 3-[[3-[3-(1H-imidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 22092972
3-[(3-hydroxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 22602745
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-disulfonamide
CID 101191621
3-[3-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268545
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933
3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
CID 43294270
ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate
CID 21134133

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 102023112) is (3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is NC(=O)Nc1cccc(-c2cccc(S(=O)(=O)N[C@H](CC(=O)O)c3ccccc3)c2)c1.
What is the InChIKey of (3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is HRQRCBHBVPQEDS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21N3O5S/c23-22(28)24-18-10-4-8-16(12-18)17-9-5-11-19(13-17)31(29,30)25-20(14-21(26)27)15-6-2-1-3-7-15/h1-13,20,25H,14H2,(H,26,27)(H3,23,24,28)/t20-/m1/s1.
What are the key properties of (3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 439.49 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 102023112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).