2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C17H30N6O5 — CID 91198165

IUPAC2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCn1cc(CC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)nn1
InChIInChI=1S/C17H30N6O5/c1-17(2,3)28-16(27)19-8-6-5-7-13(15(25)26)20-14(24)12(18)9-11-10-23(4)22-21-11/h10,12-13H,5-9,18H2,1-4H3,(H,19,27)(H,20,24)(H,25,26)
InChIKeyNYULRIBMPFNNDH-UHFFFAOYSA-N
MW398.46 g/mol
LogP-0.05
Rot. Bonds10

About 2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 91198165) has the molecular formula C17H30N6O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID91198165
Molecular FormulaC17H30N6O5
Molecular Weight398.46 g/mol
Exact Mass398.23
IUPAC Name2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCn1cc(CC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)nn1
InChIInChI=1S/C17H30N6O5/c1-17(2,3)28-16(27)19-8-6-5-7-13(15(25)26)20-14(24)12(18)9-11-10-23(4)22-21-11/h10,12-13H,5-9,18H2,1-4H3,(H,19,27)(H,20,24)(H,25,26)
InChIKeyNYULRIBMPFNNDH-UHFFFAOYSA-N
XLogP-0.05
TPSA161.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-0.05
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 2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 91198165) is 2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is Cn1cc(CC(N)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)nn1.
What is the InChIKey of 2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is NYULRIBMPFNNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O5/c1-17(2,3)28-16(27)19-8-6-5-7-13(15(25)26)20-14(24)12(18)9-11-10-23(4)22-21-11/h10,12-13H,5-9,18H2,1-4H3,(H,19,27)(H,20,24)(H,25,26).
What are the key properties of 2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 398.46 g/mol, XLogP of -0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 91198165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).