butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate

C23H44N2O5 — CID 89359571

IUPACbutyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate
SMILESCCCCOC(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](C(C)CC)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H44N2O5/c1-11-14-15-29-21(27)19(17(5)13-3)24(9)20(26)18(16(4)12-2)25(10)22(28)30-23(6,7)8/h16-19H,11-15H2,1-10H3/t16?,17?,18-,19-/m0/s1
InChIKeyAZRVARHWXZCEDF-BTRQGYIVSA-N
MW428.61 g/mol
LogP4.48
Rot. Bonds11

About butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate

butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate (PubChem CID 89359571) has the molecular formula C23H44N2O5 and a molecular weight of 428.61 g/mol. Its IUPAC name is butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namebutyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate
PubChem CID89359571
Molecular FormulaC23H44N2O5
Molecular Weight428.61 g/mol
Exact Mass428.33
IUPAC Namebutyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate
SMILESCCCCOC(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](C(C)CC)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H44N2O5/c1-11-14-15-29-21(27)19(17(5)13-3)24(9)20(26)18(16(4)12-2)25(10)22(28)30-23(6,7)8/h16-19H,11-15H2,1-10H3/t16?,17?,18-,19-/m0/s1
InChIKeyAZRVARHWXZCEDF-BTRQGYIVSA-N
XLogP4.48
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500
ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate
CID 155456106
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91734822
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
CID 91725042
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916788
1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
CID 129183738

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate (CID 89359571) is butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate is CCCCOC(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](C(C)CC)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is AZRVARHWXZCEDF-BTRQGYIVSA-N. The full InChI is InChI=1S/C23H44N2O5/c1-11-14-15-29-21(27)19(17(5)13-3)24(9)20(26)18(16(4)12-2)25(10)22(28)30-23(6,7)8/h16-19H,11-15H2,1-10H3/t16?,17?,18-,19-/m0/s1.
What are the key properties of butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate?
butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 428.61 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 89359571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).