[(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene

C24H39NO6 — CID 145115186

IUPAC[(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)CCOCC1CC1
InChIInChI=1S/C16H29NO5.C8H10O/c1-11(8-9-20-10-13-6-7-13)21-14(18)12(2)17-15(19)22-16(3,4)5;1-7-3-5-8(9-2)6-4-7/h11-13H,6-10H2,1-5H3,(H,17,19);3-6H,1-2H3/t11-,12-;/m0./s1
InChIKeyDITAGEOBALZOLB-FXMYHANSSA-N
MW437.58 g/mol
LogP4.65
Rot. Bonds9

About [(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene

[(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene (PubChem CID 145115186) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is [(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name[(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene
PubChem CID145115186
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name[(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)CCOCC1CC1
InChIInChI=1S/C16H29NO5.C8H10O/c1-11(8-9-20-10-13-6-7-13)21-14(18)12(2)17-15(19)22-16(3,4)5;1-7-3-5-8(9-2)6-4-7/h11-13H,6-10H2,1-5H3,(H,17,19);3-6H,1-2H3/t11-,12-;/m0./s1
InChIKeyDITAGEOBALZOLB-FXMYHANSSA-N
XLogP4.65
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
CID 145115289
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560757
[(2S,3R,4S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121467501
[(2S)-4,4-dimethylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146590290
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 141480656
tert-butyl (2R)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 80998582
tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
CID 101378488
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene?
The IUPAC name of [(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene (CID 145115186) is [(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene.
What is the SMILES notation for [(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene?
The canonical SMILES for [(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene is COc1ccc(C)cc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)CCOCC1CC1.
What is the InChIKey of [(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene?
The InChIKey is DITAGEOBALZOLB-FXMYHANSSA-N. The full InChI is InChI=1S/C16H29NO5.C8H10O/c1-11(8-9-20-10-13-6-7-13)21-14(18)12(2)17-15(19)22-16(3,4)5;1-7-3-5-8(9-2)6-4-7/h11-13H,6-10H2,1-5H3,(H,17,19);3-6H,1-2H3/t11-,12-;/m0./s1.
What are the key properties of [(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene?
[(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene has a molecular weight of 437.58 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(cyclopropylmethoxy)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-methoxy-4-methylbenzene is sourced from PubChem (CID 145115186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).