(Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid

C26H30FN3O6 — CID 162624153

IUPAC(Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid
SMILESC[C@H](/C=C(\F)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C26H30FN3O6/c1-17(25(33)34)13-21(27)18(2)29-24(32)22(14-19-9-5-3-6-10-19)30-23(31)15-28-26(35)36-16-20-11-7-4-8-12-20/h3-13,17-18,22H,14-16H2,1-2H3,(H,28,35)(H,29,32)(H,30,31)(H,33,34)/b21-13-/t17-,18+,22+/m1/s1
InChIKeyZZPFKNGVZVINQD-NWYLEKRNSA-N
MW499.54 g/mol
LogP2.72
Rot. Bonds12

About (Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid

(Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid (PubChem CID 162624153) has the molecular formula C26H30FN3O6 and a molecular weight of 499.54 g/mol. Its IUPAC name is (Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid.

Molecular Properties

Compound Name(Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid
PubChem CID162624153
Molecular FormulaC26H30FN3O6
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name(Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid
SMILESC[C@H](/C=C(\F)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C26H30FN3O6/c1-17(25(33)34)13-21(27)18(2)29-24(32)22(14-19-9-5-3-6-10-19)30-23(31)15-28-26(35)36-16-20-11-7-4-8-12-20/h3-13,17-18,22H,14-16H2,1-2H3,(H,28,35)(H,29,32)(H,30,31)(H,33,34)/b21-13-/t17-,18+,22+/m1/s1
InChIKeyZZPFKNGVZVINQD-NWYLEKRNSA-N
XLogP2.72
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 73126633

Frequently Asked Questions

What is the IUPAC name of (Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid?
The IUPAC name of (Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid (CID 162624153) is (Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid.
What is the SMILES notation for (Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid?
The canonical SMILES for (Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid is C[C@H](/C=C(\F)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid?
The InChIKey is ZZPFKNGVZVINQD-NWYLEKRNSA-N. The full InChI is InChI=1S/C26H30FN3O6/c1-17(25(33)34)13-21(27)18(2)29-24(32)22(14-19-9-5-3-6-10-19)30-23(31)15-28-26(35)36-16-20-11-7-4-8-12-20/h3-13,17-18,22H,14-16H2,1-2H3,(H,28,35)(H,29,32)(H,30,31)(H,33,34)/b21-13-/t17-,18+,22+/m1/s1.
What are the key properties of (Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid?
(Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid has a molecular weight of 499.54 g/mol, XLogP of 2.72, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,5S)-4-fluoro-2-methyl-5-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hex-3-enoic acid is sourced from PubChem (CID 162624153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).