tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate

C24H39N3O4 — CID 171514239

IUPACtert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCC[C@@H](C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC(C)(C)C)N(C)C(=O)[C@H](C)NC
InChIInChI=1S/C24H39N3O4/c1-10-19(26(8)21(28)17(3)25-7)22(29)27(9)20(23(30)31-24(4,5)6)15-18-13-11-16(2)12-14-18/h11-14,17,19-20,25H,10,15H2,1-9H3/t17-,19-,20-/m0/s1
InChIKeyJANUOZIQIBHWHL-IHPCNDPISA-N
MW433.59 g/mol
LogP2.55
Rot. Bonds9

About tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate

tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 171514239) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID171514239
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Nametert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCC[C@@H](C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC(C)(C)C)N(C)C(=O)[C@H](C)NC
InChIInChI=1S/C24H39N3O4/c1-10-19(26(8)21(28)17(3)25-7)22(29)27(9)20(23(30)31-24(4,5)6)15-18-13-11-16(2)12-14-18/h11-14,17,19-20,25H,10,15H2,1-9H3/t17-,19-,20-/m0/s1
InChIKeyJANUOZIQIBHWHL-IHPCNDPISA-N
XLogP2.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-(methylamino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 62637498
tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate
CID 177166633
tert-butyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 155135625
[(3S,4R,7S)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3S,4R,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3S,4R,7S)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate;[(3R,4R,7S)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001176
[(3R,4S,7R)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001195
[(3S,4S,7R)-7-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2R)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001163
[(3R,4S)-7-[[(2R)-3-(4-hydroxyphenyl)-1-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylcarbamoyl]-3,8-dimethyl-5-oxononan-4-yl] (2S)-2-(dimethylamino)-3-(4-methylphenyl)propanoate
CID 159001155
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
2-amino-N-methyl-N-[1-(4-methylphenyl)propan-2-yl]acetamide;hydrochloride
CID 119330274
tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18020855
2-amino-N-[1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-N,3-dimethylpentanamide
CID 123925379
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate (CID 171514239) is tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate is CC[C@@H](C(=O)N(C)[C@@H](Cc1ccc(C)cc1)C(=O)OC(C)(C)C)N(C)C(=O)[C@H](C)NC.
What is the InChIKey of tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is JANUOZIQIBHWHL-IHPCNDPISA-N. The full InChI is InChI=1S/C24H39N3O4/c1-10-19(26(8)21(28)17(3)25-7)22(29)27(9)20(23(30)31-24(4,5)6)15-18-13-11-16(2)12-14-18/h11-14,17,19-20,25H,10,15H2,1-9H3/t17-,19-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate?
tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 433.59 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 171514239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).