methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride

C15H22Cl2N2O4 — CID 46243155

IUPACmethyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl.Cl
InChIInChI=1S/C15H21ClN2O4.ClH/c1-21-14(19)13(17)8-4-5-9-18-15(20)22-10-11-6-2-3-7-12(11)16;/h2-3,6-7,13H,4-5,8-10,17H2,1H3,(H,18,20);1H/t13-;/m0./s1
InChIKeyXGFWHPYFHVMVPI-ZOWNYOTGSA-N
MW365.26 g/mol
LogP2.66
Rot. Bonds8

About methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride

methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride (PubChem CID 46243155) has the molecular formula C15H22Cl2N2O4 and a molecular weight of 365.26 g/mol. Its IUPAC name is methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
PubChem CID46243155
Molecular FormulaC15H22Cl2N2O4
Molecular Weight365.26 g/mol
Exact Mass364.10
IUPAC Namemethyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl.Cl
InChIInChI=1S/C15H21ClN2O4.ClH/c1-21-14(19)13(17)8-4-5-9-18-15(20)22-10-11-6-2-3-7-12(11)16;/h2-3,6-7,13H,4-5,8-10,17H2,1H3,(H,18,20);1H/t13-;/m0./s1
InChIKeyXGFWHPYFHVMVPI-ZOWNYOTGSA-N
XLogP2.66
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
CID 74765035
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate
CID 158122424
(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid
CID 122607486
(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 7269325
methyl (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoate
CID 101039744
2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 138585760
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid
CID 54384463
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-methylpropan-2-amine
CID 90474188
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid
CID 57274050

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride (CID 46243155) is methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride is COC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl.Cl.
What is the InChIKey of methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride?
The InChIKey is XGFWHPYFHVMVPI-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H21ClN2O4.ClH/c1-21-14(19)13(17)8-4-5-9-18-15(20)22-10-11-6-2-3-7-12(11)16;/h2-3,6-7,13H,4-5,8-10,17H2,1H3,(H,18,20);1H/t13-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride?
methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride has a molecular weight of 365.26 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride is sourced from PubChem (CID 46243155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).