(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid

C20H21Cl2N3O4 — CID 58906490

IUPAC(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)N[C@@H](CO)C(=O)O)c2)C1
InChIInChI=1S/C20H21Cl2N3O4/c1-25-8-15(14-6-12(21)7-17(22)16(14)9-25)11-3-2-4-13(5-11)23-20(29)24-18(10-26)19(27)28/h2-7,15,18,26H,8-10H2,1H3,(H,27,28)(H2,23,24,29)/t15?,18-/m0/s1
InChIKeyALCNGQYHFIYPGD-PKHIMPSTSA-N
MW438.31 g/mol
LogP3.14
Rot. Bonds5

About (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 58906490) has the molecular formula C20H21Cl2N3O4 and a molecular weight of 438.31 g/mol. Its IUPAC name is (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID58906490
Molecular FormulaC20H21Cl2N3O4
Molecular Weight438.31 g/mol
Exact Mass437.09
IUPAC Name(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)N[C@@H](CO)C(=O)O)c2)C1
InChIInChI=1S/C20H21Cl2N3O4/c1-25-8-15(14-6-12(21)7-17(22)16(14)9-25)11-3-2-4-13(5-11)23-20(29)24-18(10-26)19(27)28/h2-7,15,18,26H,8-10H2,1H3,(H,27,28)(H2,23,24,29)/t15?,18-/m0/s1
InChIKeyALCNGQYHFIYPGD-PKHIMPSTSA-N
XLogP3.14
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid (CID 58906490) is (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)N[C@@H](CO)C(=O)O)c2)C1.
What is the InChIKey of (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is ALCNGQYHFIYPGD-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4/c1-25-8-15(14-6-12(21)7-17(22)16(14)9-25)11-3-2-4-13(5-11)23-20(29)24-18(10-26)19(27)28/h2-7,15,18,26H,8-10H2,1H3,(H,27,28)(H2,23,24,29)/t15?,18-/m0/s1.
What are the key properties of (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 438.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 58906490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).