3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid

C18H19BrN2O5 — CID 134498900

IUPAC3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C(CO)c2ccc(Br)cc2)cn1
InChIInChI=1S/C18H19BrN2O5/c1-26-16-7-4-12(9-20-16)15(8-17(23)24)21-18(25)14(10-22)11-2-5-13(19)6-3-11/h2-7,9,14-15,22H,8,10H2,1H3,(H,21,25)(H,23,24)
InChIKeyZSBOWYGGNWUELK-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.26
Rot. Bonds8

About 3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid

3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid (PubChem CID 134498900) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
PubChem CID134498900
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Name3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C(CO)c2ccc(Br)cc2)cn1
InChIInChI=1S/C18H19BrN2O5/c1-26-16-7-4-12(9-20-16)15(8-17(23)24)21-18(25)14(10-22)11-2-5-13(19)6-3-11/h2-7,9,14-15,22H,8,10H2,1H3,(H,21,25)(H,23,24)
InChIKeyZSBOWYGGNWUELK-UHFFFAOYSA-N
XLogP2.26
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7016833
(3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 7016830
3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 18000263
3-(diethylamino)-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 114938682
3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoic acid
CID 119107474
4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid
CID 114938498
N-[1-(4-bromophenyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 47124570
2-(6-methoxy-3-pyridinyl)-2-(propylamino)ethanol
CID 114938137
3-(4-bromophenyl)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)propan-1-one
CID 66666257
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
CID 119188774
3-(6-methoxy-3-pyridinyl)-3-(propylamino)propanamide
CID 114938790

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The IUPAC name of 3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid (CID 134498900) is 3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)C(CO)c2ccc(Br)cc2)cn1.
What is the InChIKey of 3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The InChIKey is ZSBOWYGGNWUELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-26-16-7-4-12(9-20-16)15(8-17(23)24)21-18(25)14(10-22)11-2-5-13(19)6-3-11/h2-7,9,14-15,22H,8,10H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 423.26 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)-3-hydroxypropanoyl]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 134498900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).