bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine

C36H38N4O12 — CID 70569560

IUPACbis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
SMILESCC(N)N.O=C(O)c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C(O)c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/2C17H15NO6.C2H8N2/c2*19-11-7-5-10(6-8-11)9-14(17(23)24)18-15(20)12-3-1-2-4-13(12)16(21)22;1-2(3)4/h2*1-8,14,19H,9H2,(H,18,20)(H,21,22)(H,23,24);2H,3-4H2,1H3/t2*14-;/m00./s1
InChIKeyLFLWFNHZRCSHOZ-VJOCCTOCSA-N
MW718.72 g/mol
LogP2.28
Rot. Bonds12

About bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine

bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine (PubChem CID 70569560) has the molecular formula C36H38N4O12 and a molecular weight of 718.72 g/mol. Its IUPAC name is bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine.

Molecular Properties

Compound Namebis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
PubChem CID70569560
Molecular FormulaC36H38N4O12
Molecular Weight718.72 g/mol
Exact Mass718.25
IUPAC Namebis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
SMILESCC(N)N.O=C(O)c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C(O)c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/2C17H15NO6.C2H8N2/c2*19-11-7-5-10(6-8-11)9-14(17(23)24)18-15(20)12-3-1-2-4-13(12)16(21)22;1-2(3)4/h2*1-8,14,19H,9H2,(H,18,20)(H,21,22)(H,23,24);2H,3-4H2,1H3/t2*14-;/m00./s1
InChIKeyLFLWFNHZRCSHOZ-VJOCCTOCSA-N
XLogP2.28
TPSA299.90 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.72
LogP ≤ 52.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 87926953
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11582709
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235730
(2R)-3-(4-hydroxyphenyl)-2-[(2-methylfuran-3-carbonyl)amino]propanoic acid
CID 30051960
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051

Frequently Asked Questions

What is the IUPAC name of bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine?
The IUPAC name of bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine (CID 70569560) is bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine.
What is the SMILES notation for bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine?
The canonical SMILES for bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine is CC(N)N.O=C(O)c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.O=C(O)c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine?
The InChIKey is LFLWFNHZRCSHOZ-VJOCCTOCSA-N. The full InChI is InChI=1S/2C17H15NO6.C2H8N2/c2*19-11-7-5-10(6-8-11)9-14(17(23)24)18-15(20)12-3-1-2-4-13(12)16(21)22;1-2(3)4/h2*1-8,14,19H,9H2,(H,18,20)(H,21,22)(H,23,24);2H,3-4H2,1H3/t2*14-;/m00./s1.
What are the key properties of bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine?
bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine has a molecular weight of 718.72 g/mol, XLogP of 2.28, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine is sourced from PubChem (CID 70569560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).