benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate

C24H29F2NO4 — CID 59356428

IUPACbenzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate
SMILESCCC[C@H](C)C(O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29F2NO4/c1-3-10-17(2)21(28)24(25,26)23(30)27-20(15-18-11-6-4-7-12-18)22(29)31-16-19-13-8-5-9-14-19/h4-9,11-14,17,20-21,28H,3,10,15-16H2,1-2H3,(H,27,30)/t17-,20-,21?/m0/s1
InChIKeyYORSGQIJQYHQSN-LTGDSAQFSA-N
MW433.50 g/mol
LogP3.89
Rot. Bonds11

About benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate (PubChem CID 59356428) has the molecular formula C24H29F2NO4 and a molecular weight of 433.50 g/mol. Its IUPAC name is benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate
PubChem CID59356428
Molecular FormulaC24H29F2NO4
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Namebenzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate
SMILESCCC[C@H](C)C(O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29F2NO4/c1-3-10-17(2)21(28)24(25,26)23(30)27-20(15-18-11-6-4-7-12-18)22(29)31-16-19-13-8-5-9-14-19/h4-9,11-14,17,20-21,28H,3,10,15-16H2,1-2H3,(H,27,30)/t17-,20-,21?/m0/s1
InChIKeyYORSGQIJQYHQSN-LTGDSAQFSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyloxycarbonyl-L-phenylalanine
CID 70878
Z-Phe-Leu-OH
CID 7272330
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
(2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid
CID 16218812
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
Nalpha-[(benzyloxy)carbonyl]-N-[(1R)-4-hydroxy-1-methyl-2-oxobutyl]-L-phenylalaninamide
CID 16220131
(S)-2-((S)-2-{(2R,4S,5S)-5-[(S)-2-((S)-2-Benzyloxycarbonylaminopropanoylamino)propanoylamino]-4-hydroxy-2-methyl-6-phenylhexanoylamino}-3-methylbutanoylamino)-3-methylbutyric acid methyl ester
CID 466999
2-(2-{(2R,4S)-5-[2-(2-Benzyloxycarbonylamino-propionylamino)-propionylamino]-4-hydroxy-6-phenyl-2-propyl-hexanoylamino}-3-methyl-butyrylamino)-3-methyl-butyric acid methyl ester
CID 5480856
(S)-3-Hydroxy-2-(2-tetradecanoylamino-acetylamino)-propionic acid benzyl ester
CID 10457079

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate (CID 59356428) is benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate is CCC[C@H](C)C(O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate?
The InChIKey is YORSGQIJQYHQSN-LTGDSAQFSA-N. The full InChI is InChI=1S/C24H29F2NO4/c1-3-10-17(2)21(28)24(25,26)23(30)27-20(15-18-11-6-4-7-12-18)22(29)31-16-19-13-8-5-9-14-19/h4-9,11-14,17,20-21,28H,3,10,15-16H2,1-2H3,(H,27,30)/t17-,20-,21?/m0/s1.
What are the key properties of benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate has a molecular weight of 433.50 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(4S)-2,2-difluoro-3-hydroxy-4-methylheptanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59356428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).