(2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C21H29ClFNO5 — CID 59580352

IUPAC(2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCOC1CCC(N(C[C@@H](C(=O)O)c2ccc(Cl)c(F)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29ClFNO5/c1-21(2,3)29-20(27)24(14-6-8-15(28-4)9-7-14)12-16(19(25)26)13-5-10-17(22)18(23)11-13/h5,10-11,14-16H,6-9,12H2,1-4H3,(H,25,26)/t14?,15?,16-/m1/s1
InChIKeyJHDZKEXWIQRXED-UYSNPLJNSA-N
MW429.92 g/mol
LogP4.84
Rot. Bonds6

About (2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 59580352) has the molecular formula C21H29ClFNO5 and a molecular weight of 429.92 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID59580352
Molecular FormulaC21H29ClFNO5
Molecular Weight429.92 g/mol
Exact Mass429.17
IUPAC Name(2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCOC1CCC(N(C[C@@H](C(=O)O)c2ccc(Cl)c(F)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29ClFNO5/c1-21(2,3)29-20(27)24(14-6-8-15(28-4)9-7-14)12-16(19(25)26)13-5-10-17(22)18(23)11-13/h5,10-11,14-16H,6-9,12H2,1-4H3,(H,25,26)/t14?,15?,16-/m1/s1
InChIKeyJHDZKEXWIQRXED-UYSNPLJNSA-N
XLogP4.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(tert-Butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762112
1-((Tert-butoxy)carbonyl)-3-(4-chlorophenyl)piperidine-4-carboxylic acid
CID 22228422
(2S)-3-[tert-butoxycarbonyl(isopropyl)amino]-2-(4-chlorophenyl)propanoic acid
CID 59564929
sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 118077932
3-(4-Chlorophenyl)-3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 17979210
Tert-butyl 4-[1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]-4-fluoropiperidine-1-carboxylate
CID 17979252
2-(4-Chloro-3-fluorophenyl)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58007421
(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 59564931
tert-butyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chloro-3-fluorophenyl)-3-oxopropyl]-N-(4-methoxycyclohexyl)carbamate
CID 59580345
1-(Tert-butoxycarbonyl)-4-(4-chloro-3-fluorophenyl)piperidine-4-carboxylic acid
CID 66618044
(2S)-2-(4-chloro-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 66845566
(2S)-2-(4-chloro-2,5-difluorophenyl)-2-[5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 66845567

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 59580352) is (2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is COC1CCC(N(C[C@@H](C(=O)O)c2ccc(Cl)c(F)c2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of (2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is JHDZKEXWIQRXED-UYSNPLJNSA-N. The full InChI is InChI=1S/C21H29ClFNO5/c1-21(2,3)29-20(27)24(14-6-8-15(28-4)9-7-14)12-16(19(25)26)13-5-10-17(22)18(23)11-13/h5,10-11,14-16H,6-9,12H2,1-4H3,(H,25,26)/t14?,15?,16-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 429.92 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-fluorophenyl)-3-[(4-methoxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 59580352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).