(Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid

C22H22FNO6 — CID 16725163

IUPAC(Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C22H22FNO6/c1-14(20(25)26)12-18(23)19(16-8-10-17(11-9-16)21(27)29-2)24-22(28)30-13-15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H,24,28)(H,25,26)/b18-12-/t14-,19?/m1/s1
InChIKeySWESBNPYUJVGLP-RBRMTFGZSA-N
MW415.42 g/mol
LogP4.01
Rot. Bonds8

About (Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid

(Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid (PubChem CID 16725163) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is (Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid.

Molecular Properties

Compound Name(Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
PubChem CID16725163
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name(Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C22H22FNO6/c1-14(20(25)26)12-18(23)19(16-8-10-17(11-9-16)21(27)29-2)24-22(28)30-13-15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H,24,28)(H,25,26)/b18-12-/t14-,19?/m1/s1
InChIKeySWESBNPYUJVGLP-RBRMTFGZSA-N
XLogP4.01
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide
CID 145865297
4-{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-ylcarbamoyloxymethyl}-benzoic acid
CID 10076806
Brl 26830A
CID 6438331
4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
CID 1479997
(R)-(((Phenylmethoxy)carbonyl)amino)phenylacetic acid
CID 87183
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
(((Phenylmethoxy)carbonyl)amino)phenylacetic acid
CID 98996
SZX 0722-carboxylic acid
CID 139594704
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
4-{5-Benzyloxycarbonylamino-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyridin-2-yl}-benzoic acid
CID 10076807
4-((4-tert-Butylbenzamido)methyl)benzoic acid
CID 17360242
cyclohexylmethyl 6-ethyl-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57398338

Frequently Asked Questions

What is the IUPAC name of (Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The IUPAC name of (Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid (CID 16725163) is (Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid.
What is the SMILES notation for (Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The canonical SMILES for (Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The InChIKey is SWESBNPYUJVGLP-RBRMTFGZSA-N. The full InChI is InChI=1S/C22H22FNO6/c1-14(20(25)26)12-18(23)19(16-8-10-17(11-9-16)21(27)29-2)24-22(28)30-13-15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H,24,28)(H,25,26)/b18-12-/t14-,19?/m1/s1.
What are the key properties of (Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
(Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid has a molecular weight of 415.42 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-4-fluoro-5-(4-methoxycarbonylphenyl)-2-methyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid is sourced from PubChem (CID 16725163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).