(2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid

C16H27N5O6 — CID 71818237

IUPAC(2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cn(CCCC[C@H](N)C(=O)O)nn1)C(=O)O
InChIInChI=1S/C16H27N5O6/c1-16(2,3)27-15(26)18-12(14(24)25)8-10-9-21(20-19-10)7-5-4-6-11(17)13(22)23/h9,11-12H,4-8,17H2,1-3H3,(H,18,26)(H,22,23)(H,24,25)/t11-,12?/m0/s1
InChIKeyLKEKOWGBBLTAGW-PXYINDEMSA-N
MW385.42 g/mol
LogP0.38
Rot. Bonds10

About (2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid

(2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid (PubChem CID 71818237) has the molecular formula C16H27N5O6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid
PubChem CID71818237
Molecular FormulaC16H27N5O6
Molecular Weight385.42 g/mol
Exact Mass385.20
IUPAC Name(2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cn(CCCC[C@H](N)C(=O)O)nn1)C(=O)O
InChIInChI=1S/C16H27N5O6/c1-16(2,3)27-15(26)18-12(14(24)25)8-10-9-21(20-19-10)7-5-4-6-11(17)13(22)23/h9,11-12H,4-8,17H2,1-3H3,(H,18,26)(H,22,23)(H,24,25)/t11-,12?/m0/s1
InChIKeyLKEKOWGBBLTAGW-PXYINDEMSA-N
XLogP0.38
TPSA169.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid (CID 71818237) is (2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid is CC(C)(C)OC(=O)NC(Cc1cn(CCCC[C@H](N)C(=O)O)nn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid?
The InChIKey is LKEKOWGBBLTAGW-PXYINDEMSA-N. The full InChI is InChI=1S/C16H27N5O6/c1-16(2,3)27-15(26)18-12(14(24)25)8-10-9-21(20-19-10)7-5-4-6-11(17)13(22)23/h9,11-12H,4-8,17H2,1-3H3,(H,18,26)(H,22,23)(H,24,25)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid?
(2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid has a molecular weight of 385.42 g/mol, XLogP of 0.38, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid is sourced from PubChem (CID 71818237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).