methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride

C18H27ClN2O4 — CID 11639299

IUPACmethyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H](N)C1CCCCC1.Cl
InChIInChI=1S/C18H26N2O4.ClH/c1-24-18(23)15(11-12-6-5-9-14(21)10-12)20-17(22)16(19)13-7-3-2-4-8-13;/h5-6,9-10,13,15-16,21H,2-4,7-8,11,19H2,1H3,(H,20,22);1H/t15-,16-;/m0./s1
InChIKeyRWIMGWJCGIWXED-MOGJOVFKSA-N
MW370.88 g/mol
LogP1.92
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride

methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 11639299) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride
PubChem CID11639299
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H](N)C1CCCCC1.Cl
InChIInChI=1S/C18H26N2O4.ClH/c1-24-18(23)15(11-12-6-5-9-14(21)10-12)20-17(22)16(19)13-7-3-2-4-8-13;/h5-6,9-10,13,15-16,21H,2-4,7-8,11,19H2,1H3,(H,20,22);1H/t15-,16-;/m0./s1
InChIKeyRWIMGWJCGIWXED-MOGJOVFKSA-N
XLogP1.92
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride with MolForge

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Related Compounds

cyclopropane;methyl 3-(3-hydroxyphenyl)-2-methylpropanoate
CID 144688794
(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-phenylpropanamide
CID 11067759
methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
CID 126679555
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
CID 10665277
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
2-amino-N-[1-(3-methoxyphenyl)propan-2-yl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120793315
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2R)-3-[4-[[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-2-(propanoylamino)propanoate
CID 155036039

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride (CID 11639299) is methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride is COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H](N)C1CCCCC1.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is RWIMGWJCGIWXED-MOGJOVFKSA-N. The full InChI is InChI=1S/C18H26N2O4.ClH/c1-24-18(23)15(11-12-6-5-9-14(21)10-12)20-17(22)16(19)13-7-3-2-4-8-13;/h5-6,9-10,13,15-16,21H,2-4,7-8,11,19H2,1H3,(H,20,22);1H/t15-,16-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride?
methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 11639299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).