methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate

C26H34N2O5 — CID 175780814

IUPACmethyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O5/c1-6-19(2)23(28(4)26(31)33-18-21-15-11-8-12-16-21)24(29)27(3)22(25(30)32-5)17-20-13-9-7-10-14-20/h7-16,19,22-23H,6,17-18H2,1-5H3/t19-,22-,23-/m0/s1
InChIKeySIHQKOPEWGKEQV-VJBMBRPKSA-N
MW454.57 g/mol
LogP3.91
Rot. Bonds10

About methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 175780814) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
PubChem CID175780814
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Namemethyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O5/c1-6-19(2)23(28(4)26(31)33-18-21-15-11-8-12-16-21)24(29)27(3)22(25(30)32-5)17-20-13-9-7-10-14-20/h7-16,19,22-23H,6,17-18H2,1-5H3/t19-,22-,23-/m0/s1
InChIKeySIHQKOPEWGKEQV-VJBMBRPKSA-N
XLogP3.91
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
CID 101207738
benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 154682371
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate (CID 175780814) is methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is SIHQKOPEWGKEQV-VJBMBRPKSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-6-19(2)23(28(4)26(31)33-18-21-15-11-8-12-16-21)24(29)27(3)22(25(30)32-5)17-20-13-9-7-10-14-20/h7-16,19,22-23H,6,17-18H2,1-5H3/t19-,22-,23-/m0/s1.
What are the key properties of methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 454.57 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 175780814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).