methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate

C24H30F3N3O4 — CID 44541160

IUPACmethyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NCC(O)C(NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H30F3N3O4/c1-16(23(33)34-2)30-22(32)19(13-17-9-5-3-6-10-17)28-15-20(31)21(24(25,26)27)29-14-18-11-7-4-8-12-18/h3-12,16,19-21,28-29,31H,13-15H2,1-2H3,(H,30,32)/t16-,19-,20?,21?/m0/s1
InChIKeyAJTGAFNVAWAPDN-SJEKWGBGSA-N
MW481.52 g/mol
LogP1.95
Rot. Bonds12

About methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 44541160) has the molecular formula C24H30F3N3O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate
PubChem CID44541160
Molecular FormulaC24H30F3N3O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NCC(O)C(NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H30F3N3O4/c1-16(23(33)34-2)30-22(32)19(13-17-9-5-3-6-10-17)28-15-20(31)21(24(25,26)27)29-14-18-11-7-4-8-12-18/h3-12,16,19-21,28-29,31H,13-15H2,1-2H3,(H,30,32)/t16-,19-,20?,21?/m0/s1
InChIKeyAJTGAFNVAWAPDN-SJEKWGBGSA-N
XLogP1.95
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoate
CID 10544531
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
(2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 174941177
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
CID 123314292
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 134824914
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 46211901
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 44541160) is methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NCC(O)C(NCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate?
The InChIKey is AJTGAFNVAWAPDN-SJEKWGBGSA-N. The full InChI is InChI=1S/C24H30F3N3O4/c1-16(23(33)34-2)30-22(32)19(13-17-9-5-3-6-10-17)28-15-20(31)21(24(25,26)27)29-14-18-11-7-4-8-12-18/h3-12,16,19-21,28-29,31H,13-15H2,1-2H3,(H,30,32)/t16-,19-,20?,21?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 481.52 g/mol, XLogP of 1.95, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 44541160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).