2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid

C30H41NO5S — CID 14015576

IUPAC2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
SMILESCCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)O)c(N)c2)[C@@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C30H41NO5S/c1-2-3-4-5-6-9-22-14-16-23(17-15-22)10-7-12-28(27(32)11-8-13-29(33)34)37-21-24-18-19-25(30(35)36)26(31)20-24/h7,12,14-20,27-28,32H,2-6,8-11,13,21,31H2,1H3,(H,33,34)(H,35,36)/b12-7-/t27-,28+/m0/s1
InChIKeyDZNHFEPNIWGBBP-QUCVIOJBSA-N
MW527.73 g/mol
LogP6.50
Rot. Bonds18

About 2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid

2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid (PubChem CID 14015576) has the molecular formula C30H41NO5S and a molecular weight of 527.73 g/mol. Its IUPAC name is 2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
PubChem CID14015576
Molecular FormulaC30H41NO5S
Molecular Weight527.73 g/mol
Exact Mass527.27
IUPAC Name2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
SMILESCCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)O)c(N)c2)[C@@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C30H41NO5S/c1-2-3-4-5-6-9-22-14-16-23(17-15-22)10-7-12-28(27(32)11-8-13-29(33)34)37-21-24-18-19-25(30(35)36)26(31)20-24/h7,12,14-20,27-28,32H,2-6,8-11,13,21,31H2,1H3,(H,33,34)(H,35,36)/b12-7-/t27-,28+/m0/s1
InChIKeyDZNHFEPNIWGBBP-QUCVIOJBSA-N
XLogP6.50
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015580
3-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
CID 14015572
(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 14015592
4-[[(Z,4S,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 177418403
4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-nitrobenzoic acid
CID 14015564
4-[[(Z,4R,5S)-8-carboxy-1-(3-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]-3-methoxybenzoic acid
CID 14015616
(E,5R,6S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-9-(3-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 122197294
(Z,5R,6S)-6-(furan-2-ylmethylsulfanyl)-5-hydroxy-9-phenylnon-7-enoic acid
CID 70487172
(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
CID 88703900
disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride
CID 173412165
(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid
CID 88702730
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid (CID 14015576) is 2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid is CCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)O)c(N)c2)[C@@H](O)CCCC(=O)O)cc1.
What is the InChIKey of 2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid?
The InChIKey is DZNHFEPNIWGBBP-QUCVIOJBSA-N. The full InChI is InChI=1S/C30H41NO5S/c1-2-3-4-5-6-9-22-14-16-23(17-15-22)10-7-12-28(27(32)11-8-13-29(33)34)37-21-24-18-19-25(30(35)36)26(31)20-24/h7,12,14-20,27-28,32H,2-6,8-11,13,21,31H2,1H3,(H,33,34)(H,35,36)/b12-7-/t27-,28+/m0/s1.
What are the key properties of 2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid?
2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid has a molecular weight of 527.73 g/mol, XLogP of 6.50, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 14015576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).