methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate

C24H36N2O3 — CID 102178269

IUPACmethyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate
SMILESCCCCC#Cc1ccccc1C(N[C@H](C(=O)OC)C(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C24H36N2O3/c1-8-9-10-11-14-18-15-12-13-16-19(18)21(22(27)26-24(4,5)6)25-20(17(2)3)23(28)29-7/h12-13,15-17,20-21,25H,8-10H2,1-7H3,(H,26,27)/t20-,21?/m0/s1
InChIKeyMIPAUYOHSJMNBY-BGERDNNASA-N
MW400.56 g/mol
LogP3.97
Rot. Bonds8

About methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate (PubChem CID 102178269) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate
PubChem CID102178269
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Namemethyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate
SMILESCCCCC#Cc1ccccc1C(N[C@H](C(=O)OC)C(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C24H36N2O3/c1-8-9-10-11-14-18-15-12-13-16-19(18)21(22(27)26-24(4,5)6)25-20(17(2)3)23(28)29-7/h12-13,15-17,20-21,25H,8-10H2,1-7H3,(H,26,27)/t20-,21?/m0/s1
InChIKeyMIPAUYOHSJMNBY-BGERDNNASA-N
XLogP3.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate (CID 102178269) is methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate is CCCCC#Cc1ccccc1C(N[C@H](C(=O)OC)C(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate?
The InChIKey is MIPAUYOHSJMNBY-BGERDNNASA-N. The full InChI is InChI=1S/C24H36N2O3/c1-8-9-10-11-14-18-15-12-13-16-19(18)21(22(27)26-24(4,5)6)25-20(17(2)3)23(28)29-7/h12-13,15-17,20-21,25H,8-10H2,1-7H3,(H,26,27)/t20-,21?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate has a molecular weight of 400.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate is sourced from PubChem (CID 102178269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).