benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate

C19H28FNO4 — CID 154682422

IUPACbenzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(CC)C(=O)COCCF
InChIInChI=1S/C19H28FNO4/c1-4-15(3)18(21(5-2)17(22)14-24-12-11-20)19(23)25-13-16-9-7-6-8-10-16/h6-10,15,18H,4-5,11-14H2,1-3H3/t15-,18-/m0/s1
InChIKeyWOHMOAYNRPEGRV-YJBOKZPZSA-N
MW353.43 g/mol
LogP2.98
Rot. Bonds11

About benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate

benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate (PubChem CID 154682422) has the molecular formula C19H28FNO4 and a molecular weight of 353.43 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate
PubChem CID154682422
Molecular FormulaC19H28FNO4
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Namebenzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(CC)C(=O)COCCF
InChIInChI=1S/C19H28FNO4/c1-4-15(3)18(21(5-2)17(22)14-24-12-11-20)19(23)25-13-16-9-7-6-8-10-16/h6-10,15,18H,4-5,11-14H2,1-3H3/t15-,18-/m0/s1
InChIKeyWOHMOAYNRPEGRV-YJBOKZPZSA-N
XLogP2.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 155059765
benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 154682371
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 3-[ethyl(2-methylpropyl)amino]-2-methylpropanoate
CID 106484249

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate (CID 154682422) is benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(CC)C(=O)COCCF.
What is the InChIKey of benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate?
The InChIKey is WOHMOAYNRPEGRV-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H28FNO4/c1-4-15(3)18(21(5-2)17(22)14-24-12-11-20)19(23)25-13-16-9-7-6-8-10-16/h6-10,15,18H,4-5,11-14H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate?
benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate has a molecular weight of 353.43 g/mol, XLogP of 2.98, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 154682422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).