methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H32N2O4 — CID 90216470

IUPACmethyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(CCCCN)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)25-20(21(26)28-4)15-17-13-12-16(9-7-8-14-24)18-10-5-6-11-19(17)18/h5-6,10-13,20H,7-9,14-15,24H2,1-4H3,(H,25,27)/t20-/m0/s1
InChIKeyQXYGEKZIGUSHIQ-FQEVSTJZSA-N
MW400.52 g/mol
LogP3.73
Rot. Bonds8

About methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 90216470) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID90216470
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Namemethyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(CCCCN)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)25-20(21(26)28-4)15-17-13-12-16(9-7-8-14-24)18-10-5-6-11-19(17)18/h5-6,10-13,20H,7-9,14-15,24H2,1-4H3,(H,25,27)/t20-/m0/s1
InChIKeyQXYGEKZIGUSHIQ-FQEVSTJZSA-N
XLogP3.73
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate
CID 11642400
methyl 3-(3-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
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CID 171104068
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methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
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CID 68762614
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CID 177279721
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 90216470) is methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(CCCCN)c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QXYGEKZIGUSHIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)25-20(21(26)28-4)15-17-13-12-16(9-7-8-14-24)18-10-5-6-11-19(17)18/h5-6,10-13,20H,7-9,14-15,24H2,1-4H3,(H,25,27)/t20-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 400.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-aminobutyl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 90216470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).