(1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride

C17H21ClN2O7 — CID 66902559

IUPAC(1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@]1(C(=O)O)C[C@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C17H20N2O7.ClH/c18-9(5-7-1-3-8(20)4-2-7)14(22)19-17(16(25)26)6-10(21)11-12(13(11)17)15(23)24;/h1-4,9-13,20-21H,5-6,18H2,(H,19,22)(H,23,24)(H,25,26);1H/t9-,10-,11-,12-,13-,17-;/m0./s1
InChIKeyBARIXQHTINMLFI-ZRSPRKLWSA-N
MW400.82 g/mol
LogP-0.67
Rot. Bonds6

About (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride

(1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride (PubChem CID 66902559) has the molecular formula C17H21ClN2O7 and a molecular weight of 400.82 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
PubChem CID66902559
Molecular FormulaC17H21ClN2O7
Molecular Weight400.82 g/mol
Exact Mass400.10
IUPAC Name(1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@]1(C(=O)O)C[C@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C17H20N2O7.ClH/c18-9(5-7-1-3-8(20)4-2-7)14(22)19-17(16(25)26)6-10(21)11-12(13(11)17)15(23)24;/h1-4,9-13,20-21H,5-6,18H2,(H,19,22)(H,23,24)(H,25,26);1H/t9-,10-,11-,12-,13-,17-;/m0./s1
InChIKeyBARIXQHTINMLFI-ZRSPRKLWSA-N
XLogP-0.67
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.82
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride with MolForge

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Related Compounds

1-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid
CID 76894205
2-amino-N-[1-(hydroxymethyl)cyclopropyl]-3-(4-hydroxyphenyl)propanamide
CID 114350792
(1S,2S,4S,5R,6R)-2-(3-aminopropanoylamino)-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 10448026
2-amino-3-(4-hydroxyphenyl)-N-(1-methylcyclobutyl)propanamide
CID 114350759
1-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450629
(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)propanamide
CID 104905091
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The IUPAC name of (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride (CID 66902559) is (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride.
What is the SMILES notation for (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The canonical SMILES for (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride is Cl.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@]1(C(=O)O)C[C@H](O)[C@H]2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
The InChIKey is BARIXQHTINMLFI-ZRSPRKLWSA-N. The full InChI is InChI=1S/C17H20N2O7.ClH/c18-9(5-7-1-3-8(20)4-2-7)14(22)19-17(16(25)26)6-10(21)11-12(13(11)17)15(23)24;/h1-4,9-13,20-21H,5-6,18H2,(H,19,22)(H,23,24)(H,25,26);1H/t9-,10-,11-,12-,13-,17-;/m0./s1.
What are the key properties of (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride?
(1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride has a molecular weight of 400.82 g/mol, XLogP of -0.67, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 66902559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).