2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid

C18H26N2O6 — CID 174424737

IUPAC2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid
SMILESCC(C)(C)OC(=O)CCC(N)C(N)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O6/c1-17(2,3)26-14(21)10-9-13(19)18(20,15(22)23)16(24)25-11-12-7-5-4-6-8-12/h4-8,13H,9-11,19-20H2,1-3H3,(H,22,23)
InChIKeyFXOANLWUPUAAIF-UHFFFAOYSA-N
MW366.41 g/mol
LogP0.96
Rot. Bonds8

About 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid

2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid (PubChem CID 174424737) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid.

Molecular Properties

Compound Name2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid
PubChem CID174424737
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid
SMILESCC(C)(C)OC(=O)CCC(N)C(N)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O6/c1-17(2,3)26-14(21)10-9-13(19)18(20,15(22)23)16(24)25-11-12-7-5-4-6-8-12/h4-8,13H,9-11,19-20H2,1-3H3,(H,22,23)
InChIKeyFXOANLWUPUAAIF-UHFFFAOYSA-N
XLogP0.96
TPSA141.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate
CID 67553066
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
benzyl carbamate;tert-butyl 3-fluoropropanoate
CID 142900650
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid?
The IUPAC name of 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid (CID 174424737) is 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid.
What is the SMILES notation for 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid?
The canonical SMILES for 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid is CC(C)(C)OC(=O)CCC(N)C(N)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid?
The InChIKey is FXOANLWUPUAAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-17(2,3)26-14(21)10-9-13(19)18(20,15(22)23)16(24)25-11-12-7-5-4-6-8-12/h4-8,13H,9-11,19-20H2,1-3H3,(H,22,23).
What are the key properties of 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid?
2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid has a molecular weight of 366.41 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid is sourced from PubChem (CID 174424737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).