2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride

C16H21ClN2O4 — CID 138585760

IUPAC2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
SMILESC#Cc1ccccc1COC(=O)NCCCCC(N)C(=O)O.Cl
InChIInChI=1S/C16H20N2O4.ClH/c1-2-12-7-3-4-8-13(12)11-22-16(21)18-10-6-5-9-14(17)15(19)20;/h1,3-4,7-8,14H,5-6,9-11,17H2,(H,18,21)(H,19,20);1H
InChIKeyUKUMOLUASVOXCZ-UHFFFAOYSA-N
MW340.81 g/mol
LogP1.90
Rot. Bonds8

About 2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride

2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride (PubChem CID 138585760) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
PubChem CID138585760
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
SMILESC#Cc1ccccc1COC(=O)NCCCCC(N)C(=O)O.Cl
InChIInChI=1S/C16H20N2O4.ClH/c1-2-12-7-3-4-8-13(12)11-22-16(21)18-10-6-5-9-14(17)15(19)20;/h1,3-4,7-8,14H,5-6,9-11,17H2,(H,18,21)(H,19,20);1H
InChIKeyUKUMOLUASVOXCZ-UHFFFAOYSA-N
XLogP1.90
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid
CID 122607486
(2S)-2-amino-6-[[2-(aminodiazenyl)phenyl]methoxycarbonylamino]hexanoic acid
CID 102597435
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122705997
(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
CID 89499050
methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
CID 46243155
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
CID 126611502
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
The IUPAC name of 2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride (CID 138585760) is 2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
The canonical SMILES for 2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride is C#Cc1ccccc1COC(=O)NCCCCC(N)C(=O)O.Cl.
What is the InChIKey of 2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
The InChIKey is UKUMOLUASVOXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4.ClH/c1-2-12-7-3-4-8-13(12)11-22-16(21)18-10-6-5-9-14(17)15(19)20;/h1,3-4,7-8,14H,5-6,9-11,17H2,(H,18,21)(H,19,20);1H.
What are the key properties of 2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride is sourced from PubChem (CID 138585760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).