methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride

C33H40ClN3O5 — CID 159689199

IUPACmethyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.COC(=O)[C@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C23H26N2O3.C10H13NO2.ClH/c1-28-22(26)20(13-15-7-3-2-4-8-15)24-23(27)25-21-18-11-5-9-16(18)14-17-10-6-12-19(17)21;1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-4,7-8,14,20H,5-6,9-13H2,1H3,(H2,24,25,27);2-6,9H,7,11H2,1H3;1H/t20-;9-;/m11./s1
InChIKeyDQAIDGYKIUDZDT-JABPTMLOSA-N
MW594.15 g/mol
LogP4.72
Rot. Bonds8

About methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride

methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride (PubChem CID 159689199) has the molecular formula C33H40ClN3O5 and a molecular weight of 594.15 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride
PubChem CID159689199
Molecular FormulaC33H40ClN3O5
Molecular Weight594.15 g/mol
Exact Mass593.27
IUPAC Namemethyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.COC(=O)[C@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C23H26N2O3.C10H13NO2.ClH/c1-28-22(26)20(13-15-7-3-2-4-8-15)24-23(27)25-21-18-11-5-9-16(18)14-17-10-6-12-19(17)21;1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-4,7-8,14,20H,5-6,9-13H2,1H3,(H2,24,25,27);2-6,9H,7,11H2,1H3;1H/t20-;9-;/m11./s1
InChIKeyDQAIDGYKIUDZDT-JABPTMLOSA-N
XLogP4.72
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.15
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride with MolForge

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Related Compounds

methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503643
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate
CID 157456061
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-methylidenepyrrolidin-1-yl)phenyl]propanoate
CID 163478943
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate
CID 146558910
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503660
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 2-[(2,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 3720854
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride?
The IUPAC name of methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride (CID 159689199) is methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride?
The canonical SMILES for methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride is COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.COC(=O)[C@H](N)Cc1ccccc1.Cl.
What is the InChIKey of methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride?
The InChIKey is DQAIDGYKIUDZDT-JABPTMLOSA-N. The full InChI is InChI=1S/C23H26N2O3.C10H13NO2.ClH/c1-28-22(26)20(13-15-7-3-2-4-8-15)24-23(27)25-21-18-11-5-9-16(18)14-17-10-6-12-19(17)21;1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-4,7-8,14,20H,5-6,9-13H2,1H3,(H2,24,25,27);2-6,9H,7,11H2,1H3;1H/t20-;9-;/m11./s1.
What are the key properties of methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride?
methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride has a molecular weight of 594.15 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 159689199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).