ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate

C26H29NO3S — CID 142472232

IUPACethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)c1ccc(C)cc1)c1ccc(Cc2cccc(C)c2)cc1
InChIInChI=1S/C26H29NO3S/c1-4-30-26(28)18-25(27-31(29)24-14-8-19(2)9-15-24)23-12-10-21(11-13-23)17-22-7-5-6-20(3)16-22/h5-16,25,27H,4,17-18H2,1-3H3/t25-,31+/m0/s1
InChIKeySTRMPCISYBYYLJ-VVFBEHOQSA-N
MW435.59 g/mol
LogP5.20
Rot. Bonds9

About ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate

ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate (PubChem CID 142472232) has the molecular formula C26H29NO3S and a molecular weight of 435.59 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate
PubChem CID142472232
Molecular FormulaC26H29NO3S
Molecular Weight435.59 g/mol
Exact Mass435.19
IUPAC Nameethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)c1ccc(C)cc1)c1ccc(Cc2cccc(C)c2)cc1
InChIInChI=1S/C26H29NO3S/c1-4-30-26(28)18-25(27-31(29)24-14-8-19(2)9-15-24)23-12-10-21(11-13-23)17-22-7-5-6-20(3)16-22/h5-16,25,27H,4,17-18H2,1-3H3/t25-,31+/m0/s1
InChIKeySTRMPCISYBYYLJ-VVFBEHOQSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 11407320
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate
CID 103239917
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl 3-[(3-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 3534137
3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid
CID 135366584
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7044296
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310480

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate (CID 142472232) is ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate is CCOC(=O)C[C@H](N[S@](=O)c1ccc(C)cc1)c1ccc(Cc2cccc(C)c2)cc1.
What is the InChIKey of ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate?
The InChIKey is STRMPCISYBYYLJ-VVFBEHOQSA-N. The full InChI is InChI=1S/C26H29NO3S/c1-4-30-26(28)18-25(27-31(29)24-14-8-19(2)9-15-24)23-12-10-21(11-13-23)17-22-7-5-6-20(3)16-22/h5-16,25,27H,4,17-18H2,1-3H3/t25-,31+/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate?
ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate has a molecular weight of 435.59 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate is sourced from PubChem (CID 142472232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).