2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C20H33N3O4 — CID 71028447

IUPAC2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(c1ccccc1)C(N)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H33N3O4/c1-14(15-10-6-5-7-11-15)17(21)23-16(18(24)25)12-8-9-13-22-19(26)27-20(2,3)4/h5-7,10-11,14,16-17,23H,8-9,12-13,21H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyNARZMYKGYRAAIH-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.81
Rot. Bonds10

About 2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 71028447) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID71028447
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(c1ccccc1)C(N)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H33N3O4/c1-14(15-10-6-5-7-11-15)17(21)23-16(18(24)25)12-8-9-13-22-19(26)27-20(2,3)4/h5-7,10-11,14,16-17,23H,8-9,12-13,21H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyNARZMYKGYRAAIH-UHFFFAOYSA-N
XLogP2.81
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate
CID 68703119
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
CID 155064968
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid
CID 70031580
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 71028447) is 2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(c1ccccc1)C(N)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is NARZMYKGYRAAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-14(15-10-6-5-7-11-15)17(21)23-16(18(24)25)12-8-9-13-22-19(26)27-20(2,3)4/h5-7,10-11,14,16-17,23H,8-9,12-13,21H2,1-4H3,(H,22,26)(H,24,25).
What are the key properties of 2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 379.50 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 71028447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).