(2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid

C22H25NO7S — CID 149150770

IUPAC(2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid
SMILESCCCCCC(=O)N(C(=O)c1ccccc1-c1ccccc1)[C@@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C22H25NO7S/c1-2-3-5-14-20(24)23(19(22(26)27)15-31(28,29)30)21(25)18-13-9-8-12-17(18)16-10-6-4-7-11-16/h4,6-13,19H,2-3,5,14-15H2,1H3,(H,26,27)(H,28,29,30)/t19-/m0/s1
InChIKeyNTZZWFAEEXWJMM-IBGZPJMESA-N
MW447.51 g/mol
LogP3.24
Rot. Bonds10

About (2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid

(2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid (PubChem CID 149150770) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is (2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid
PubChem CID149150770
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid
SMILESCCCCCC(=O)N(C(=O)c1ccccc1-c1ccccc1)[C@@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C22H25NO7S/c1-2-3-5-14-20(24)23(19(22(26)27)15-31(28,29)30)21(25)18-13-9-8-12-17(18)16-10-6-4-7-11-16/h4,6-13,19H,2-3,5,14-15H2,1H3,(H,26,27)(H,28,29,30)/t19-/m0/s1
InChIKeyNTZZWFAEEXWJMM-IBGZPJMESA-N
XLogP3.24
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-oxo-5-(2-phenylphenyl)pentanoyl]amino]-3-sulfopropanoic acid
CID 87372940
(2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid
CID 87371972
N-butyl-2-phenylbenzamide
CID 21064565
(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87373080
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid
CID 21395635
hexan-1-ol;3-phenylphthalic acid
CID 175451457
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
heptanoic acid;2-phenylaniline
CID 174910764

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid?
The IUPAC name of (2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid (CID 149150770) is (2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for (2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for (2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid is CCCCCC(=O)N(C(=O)c1ccccc1-c1ccccc1)[C@@H](CS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid?
The InChIKey is NTZZWFAEEXWJMM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO7S/c1-2-3-5-14-20(24)23(19(22(26)27)15-31(28,29)30)21(25)18-13-9-8-12-17(18)16-10-6-4-7-11-16/h4,6-13,19H,2-3,5,14-15H2,1H3,(H,26,27)(H,28,29,30)/t19-/m0/s1.
What are the key properties of (2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid?
(2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid has a molecular weight of 447.51 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 149150770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).