[6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium

C20H39N4O6+ — CID 178091240

IUPAC[6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CNC(=O)CCCCC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C20H38N4O6/c1-14(22-19(29)30-20(2,3)4)17(26)23-15(18(27)28)13-21-16(25)11-9-8-10-12-24(5,6)7/h14-15H,8-13H2,1-7H3,(H3-,21,22,23,25,26,27,28,29)/p+1/t14-,15+/m0/s1
InChIKeyCUVJRVZJKPKCEY-LSDHHAIUSA-O
MW431.55 g/mol
LogP0.85
Rot. Bonds12

About [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium

[6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 178091240) has the molecular formula C20H39N4O6+ and a molecular weight of 431.55 g/mol. Its IUPAC name is [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium
PubChem CID178091240
Molecular FormulaC20H39N4O6+
Molecular Weight431.55 g/mol
Exact Mass431.29
IUPAC Name[6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CNC(=O)CCCCC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C20H38N4O6/c1-14(22-19(29)30-20(2,3)4)17(26)23-15(18(27)28)13-21-16(25)11-9-8-10-12-24(5,6)7/h14-15H,8-13H2,1-7H3,(H3-,21,22,23,25,26,27,28,29)/p+1/t14-,15+/m0/s1
InChIKeyCUVJRVZJKPKCEY-LSDHHAIUSA-O
XLogP0.85
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
CID 175560019
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905
(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 171378142
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 59775131
methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate
CID 11025778
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoic acid
CID 143215541
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233

Frequently Asked Questions

What is the IUPAC name of [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium (CID 178091240) is [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CNC(=O)CCCCC[N+](C)(C)C)C(=O)O.
What is the InChIKey of [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is CUVJRVZJKPKCEY-LSDHHAIUSA-O. The full InChI is InChI=1S/C20H38N4O6/c1-14(22-19(29)30-20(2,3)4)17(26)23-15(18(27)28)13-21-16(25)11-9-8-10-12-24(5,6)7/h14-15H,8-13H2,1-7H3,(H3-,21,22,23,25,26,27,28,29)/p+1/t14-,15+/m0/s1.
What are the key properties of [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium?
[6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 431.55 g/mol, XLogP of 0.85, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 178091240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).