methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate

C26H43N3O6Si — CID 166446787

IUPACmethyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)C(NC(=O)C(C[Si](C)(C)c1ccccc1)NC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C26H43N3O6Si/c1-10-18(2)22(24(32)34-7)28-23(31)20(17-36(8,9)19-14-12-11-13-15-19)27-21(30)16-29(6)25(33)35-26(3,4)5/h11-15,18,20,22H,10,16-17H2,1-9H3,(H,27,30)(H,28,31)/t18-,20?,22?/m0/s1
InChIKeyNTPWDQLAGSUKJB-NLMOZGTASA-N
MW521.73 g/mol
LogP2.66
Rot. Bonds11

About methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate

methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate (PubChem CID 166446787) has the molecular formula C26H43N3O6Si and a molecular weight of 521.73 g/mol. Its IUPAC name is methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate
PubChem CID166446787
Molecular FormulaC26H43N3O6Si
Molecular Weight521.73 g/mol
Exact Mass521.29
IUPAC Namemethyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)C(NC(=O)C(C[Si](C)(C)c1ccccc1)NC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C26H43N3O6Si/c1-10-18(2)22(24(32)34-7)28-23(31)20(17-36(8,9)19-14-12-11-13-15-19)27-21(30)16-29(6)25(33)35-26(3,4)5/h11-15,18,20,22H,10,16-17H2,1-9H3,(H,27,30)(H,28,31)/t18-,20?,22?/m0/s1
InChIKeyNTPWDQLAGSUKJB-NLMOZGTASA-N
XLogP2.66
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.73
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
2-(2-tert-Butoxycarbonylamino-3-methyl-pentanoylamino)-3-phenyl-propionic acid methyl ester
CID 3103081
Tert-butyl 2-({1-[(1-methoxy-4-methyl-1-oxopentan-2-YL)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidine-1-carboxylate
CID 3103032
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
methyl N-(tert-butoxycarbonyl)phenylalanylleucinate
CID 2752558
Ethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
CID 3130514
tert-butyl N-[(2S,3S)-1-[dimethyl(phenyl)silyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10760266
tert-butyl N-[(2S,3R)-1-(diethylamino)-4-[dimethyl(phenyl)silyl]-2,3-dimethyl-1-oxopent-4-en-2-yl]carbamate
CID 10862968
Boc-Phe-Aib-Leu-OMe
CID 11213729

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate (CID 166446787) is methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate is CC[C@H](C)C(NC(=O)C(C[Si](C)(C)c1ccccc1)NC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate?
The InChIKey is NTPWDQLAGSUKJB-NLMOZGTASA-N. The full InChI is InChI=1S/C26H43N3O6Si/c1-10-18(2)22(24(32)34-7)28-23(31)20(17-36(8,9)19-14-12-11-13-15-19)27-21(30)16-29(6)25(33)35-26(3,4)5/h11-15,18,20,22H,10,16-17H2,1-9H3,(H,27,30)(H,28,31)/t18-,20?,22?/m0/s1.
What are the key properties of methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate?
methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate has a molecular weight of 521.73 g/mol, XLogP of 2.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[[3-[dimethyl(phenyl)silyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 166446787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).