octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride

C19H31ClN2O3 — CID 56675782

IUPACoctyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
SMILESCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-2-3-4-5-6-10-13-24-19(23)17(21-18(22)15-20)14-16-11-8-7-9-12-16;/h7-9,11-12,17H,2-6,10,13-15,20H2,1H3,(H,21,22);1H/t17-;/m0./s1
InChIKeyNPMWEJXRPMIZGB-LMOVPXPDSA-N
MW370.92 g/mol
LogP3.00
Rot. Bonds12

About octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride

octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride (PubChem CID 56675782) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Nameoctyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
PubChem CID56675782
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Nameoctyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
SMILESCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN.Cl
InChIInChI=1S/C19H30N2O3.ClH/c1-2-3-4-5-6-10-13-24-19(23)17(21-18(22)15-20)14-16-11-8-7-9-12-16;/h7-9,11-12,17H,2-6,10,13-15,20H2,1H3,(H,21,22);1H/t17-;/m0./s1
InChIKeyNPMWEJXRPMIZGB-LMOVPXPDSA-N
XLogP3.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium
CID 101032625
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
CID 91719484
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride (CID 56675782) is octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride is CCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN.Cl.
What is the InChIKey of octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is NPMWEJXRPMIZGB-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H30N2O3.ClH/c1-2-3-4-5-6-10-13-24-19(23)17(21-18(22)15-20)14-16-11-8-7-9-12-16;/h7-9,11-12,17H,2-6,10,13-15,20H2,1H3,(H,21,22);1H/t17-;/m0./s1.
What are the key properties of octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride?
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 56675782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).