phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C17H26N2O4 — CID 18596378

IUPACphenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)Oc1ccccc1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)19-14(11-7-8-12-18)15(20)22-13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12,18H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyGZIVMRACXLVOCD-AWEZNQCLSA-N
MW322.40 g/mol
LogP2.61
Rot. Bonds7

About phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 18596378) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namephenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID18596378
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Namephenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)Oc1ccccc1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)19-14(11-7-8-12-18)15(20)22-13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12,18H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyGZIVMRACXLVOCD-AWEZNQCLSA-N
XLogP2.61
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 18596378) is phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is GZIVMRACXLVOCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)19-14(11-7-8-12-18)15(20)22-13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12,18H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 322.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 18596378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).