methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate

C24H40N2O5Si — CID 10576118

IUPACmethyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC[Si](C)(C)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H40N2O5Si/c1-17(2)16-20(22(28)30-6)25-21(27)19(26-23(29)31-24(3,4)5)14-15-32(7,8)18-12-10-9-11-13-18/h9-13,17,19-20H,14-16H2,1-8H3,(H,25,27)(H,26,29)/t19-,20+/m1/s1
InChIKeyLSULIXIWVXBPTP-UXHICEINSA-N
MW464.68 g/mol
LogP3.59
Rot. Bonds10

About methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate (PubChem CID 10576118) has the molecular formula C24H40N2O5Si and a molecular weight of 464.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate
PubChem CID10576118
Molecular FormulaC24H40N2O5Si
Molecular Weight464.68 g/mol
Exact Mass464.27
IUPAC Namemethyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC[Si](C)(C)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H40N2O5Si/c1-17(2)16-20(22(28)30-6)25-21(27)19(26-23(29)31-24(3,4)5)14-15-32(7,8)18-12-10-9-11-13-18/h9-13,17,19-20H,14-16H2,1-8H3,(H,25,27)(H,26,29)/t19-,20+/m1/s1
InChIKeyLSULIXIWVXBPTP-UXHICEINSA-N
XLogP3.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-tert-Butoxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionic acid methyl ester
CID 3144747
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-methyl-butanoate
CID 71450441
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoate
CID 71455803
2-(2-tert-Butoxycarbonylamino-3-methyl-pentanoylamino)-3-phenyl-propionic acid methyl ester
CID 3103081
tert-Butyloxycarbonyl-leucylphenylalanine methyl ester
CID 151280
Boc-Phe-Leu-OMe
CID 7055495
Boc-Gly-Phe-Leu-OEt
CID 386869
Boc-P-(N-propenyl)-G-I-V-OMe
CID 468800
Boc-Phe-Val-OMe
CID 12286265
N-[(1,1-Dimethylethoxy)carbonyl]-L-valyl-L-phenylalanine methyl ester
CID 14521608
(S)-2-((S)-2-tert-Butoxycarbonylamino-1-cyano-3-phenyl-propylamino)-4-methyl-pentanoic acid methyl ester
CID 15342195
Boc-Phe(4-F)-Leu-OMe
CID 166530077

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate (CID 10576118) is methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC[Si](C)(C)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate?
The InChIKey is LSULIXIWVXBPTP-UXHICEINSA-N. The full InChI is InChI=1S/C24H40N2O5Si/c1-17(2)16-20(22(28)30-6)25-21(27)19(26-23(29)31-24(3,4)5)14-15-32(7,8)18-12-10-9-11-13-18/h9-13,17,19-20H,14-16H2,1-8H3,(H,25,27)(H,26,29)/t19-,20+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate has a molecular weight of 464.68 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10576118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).