2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid

C16H13Cl2NO5 — CID 22094782

IUPAC2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1cc(Cl)c(O)c(Cl)c1O
InChIInChI=1S/C16H13Cl2NO5/c17-10-7-9(13(20)12(18)14(10)21)15(22)19-11(16(23)24)6-8-4-2-1-3-5-8/h1-5,7,11,20-21H,6H2,(H,19,22)(H,23,24)
InChIKeyBRSSTNAKVDDSJA-UHFFFAOYSA-N
MW370.19 g/mol
LogP2.83
Rot. Bonds5

About 2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid

2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 22094782) has the molecular formula C16H13Cl2NO5 and a molecular weight of 370.19 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
PubChem CID22094782
Molecular FormulaC16H13Cl2NO5
Molecular Weight370.19 g/mol
Exact Mass369.02
IUPAC Name2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1cc(Cl)c(O)c(Cl)c1O
InChIInChI=1S/C16H13Cl2NO5/c17-10-7-9(13(20)12(18)14(10)21)15(22)19-11(16(23)24)6-8-4-2-1-3-5-8/h1-5,7,11,20-21H,6H2,(H,19,22)(H,23,24)
InChIKeyBRSSTNAKVDDSJA-UHFFFAOYSA-N
XLogP2.83
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
3-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid
CID 122500374
3,5-dichloro-2,4-dihydroxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]benzamide
CID 59901919
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride
CID 159089453
(2S)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 29033778
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
CID 801853

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid (CID 22094782) is 2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1cc(Cl)c(O)c(Cl)c1O.
What is the InChIKey of 2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is BRSSTNAKVDDSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO5/c17-10-7-9(13(20)12(18)14(10)21)15(22)19-11(16(23)24)6-8-4-2-1-3-5-8/h1-5,7,11,20-21H,6H2,(H,19,22)(H,23,24).
What are the key properties of 2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid?
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 370.19 g/mol, XLogP of 2.83, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22094782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).