(2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

C27H33F2NO5 — CID 11191015

IUPAC(2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2F)CC2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C27H33F2NO5/c1-2-34-25(27(32)33)14-19-8-12-23(13-9-19)35-18-26(31)30(16-20-6-4-3-5-7-20)17-21-10-11-22(28)15-24(21)29/h8-13,15,20,25H,2-7,14,16-18H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyCVNRVJYHGKURJK-VWLOTQADSA-N
MW489.56 g/mol
LogP4.98
Rot. Bonds12

About (2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11191015) has the molecular formula C27H33F2NO5 and a molecular weight of 489.56 g/mol. Its IUPAC name is (2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID11191015
Molecular FormulaC27H33F2NO5
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name(2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2F)CC2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C27H33F2NO5/c1-2-34-25(27(32)33)14-19-8-12-23(13-9-19)35-18-26(31)30(16-20-6-4-3-5-7-20)17-21-10-11-22(28)15-24(21)29/h8-13,15,20,25H,2-7,14,16-18H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyCVNRVJYHGKURJK-VWLOTQADSA-N
XLogP4.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (CID 11191015) is (2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2F)CC2CCCCC2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is CVNRVJYHGKURJK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33F2NO5/c1-2-34-25(27(32)33)14-19-8-12-23(13-9-19)35-18-26(31)30(16-20-6-4-3-5-7-20)17-21-10-11-22(28)15-24(21)29/h8-13,15,20,25H,2-7,14,16-18H2,1H3,(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 489.56 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[cyclohexylmethyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11191015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).