(4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C22H34FNO4 — CID 162418020

IUPAC(4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCC(F)Cc1ccccc1
InChIInChI=1S/C22H34FNO4/c1-16(2)14-19(24-21(26)28-22(3,4)5)20(25)27-13-9-12-18(23)15-17-10-7-6-8-11-17/h6-8,10-11,16,18-19H,9,12-15H2,1-5H3,(H,24,26)/t18?,19-/m0/s1
InChIKeyFHHYLWWQGUAJGT-GGYWPGCISA-N
MW395.52 g/mol
LogP4.83
Rot. Bonds10

About (4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 162418020) has the molecular formula C22H34FNO4 and a molecular weight of 395.52 g/mol. Its IUPAC name is (4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID162418020
Molecular FormulaC22H34FNO4
Molecular Weight395.52 g/mol
Exact Mass395.25
IUPAC Name(4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCC(F)Cc1ccccc1
InChIInChI=1S/C22H34FNO4/c1-16(2)14-19(24-21(26)28-22(3,4)5)20(25)27-13-9-12-18(23)15-17-10-7-6-8-11-17/h6-8,10-11,16,18-19H,9,12-15H2,1-5H3,(H,24,26)/t18?,19-/m0/s1
InChIKeyFHHYLWWQGUAJGT-GGYWPGCISA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
(2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate
CID 10062713
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
(2S,5E)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 24971289
Acetyl-L-phenylalanine ethyl ester
CID 94229
2-(2-tert-Butoxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionic acid methyl ester
CID 3144747
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
N-[(2S,3R)-2-Methyl-4-oxooxetane-3-yl]carbamic acid 5-phenylpentyl ester
CID 57523549
(2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291825
6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291826
(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291828
(4-benzylcyclohexyl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291989

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 162418020) is (4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCC(F)Cc1ccccc1.
What is the InChIKey of (4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is FHHYLWWQGUAJGT-GGYWPGCISA-N. The full InChI is InChI=1S/C22H34FNO4/c1-16(2)14-19(24-21(26)28-22(3,4)5)20(25)27-13-9-12-18(23)15-17-10-7-6-8-11-17/h6-8,10-11,16,18-19H,9,12-15H2,1-5H3,(H,24,26)/t18?,19-/m0/s1.
What are the key properties of (4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 395.52 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-5-phenylpentyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 162418020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).