[[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid

C24H29ClN2O5S — CID 155012490

IUPAC[[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid
SMILESCOc1cc(CCNC(=O)[C@@H](NCS(=O)O)C(C)C)ccc1OCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O5S/c1-17(2)23(27-16-33(29)30)24(28)26-13-12-19-8-11-21(22(15-19)31-3)32-14-4-5-18-6-9-20(25)10-7-18/h6-11,15,17,23,27H,12-14,16H2,1-3H3,(H,26,28)(H,29,30)/t23-/m0/s1
InChIKeyAVHUNMPAFVVJLW-QHCPKHFHSA-N
MW493.03 g/mol
LogP3.23
Rot. Bonds11

About [[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid

[[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid (PubChem CID 155012490) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is [[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid.

Molecular Properties

Compound Name[[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid
PubChem CID155012490
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name[[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid
SMILESCOc1cc(CCNC(=O)[C@@H](NCS(=O)O)C(C)C)ccc1OCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O5S/c1-17(2)23(27-16-33(29)30)24(28)26-13-12-19-8-11-21(22(15-19)31-3)32-14-4-5-18-6-9-20(25)10-7-18/h6-11,15,17,23,27H,12-14,16H2,1-3H3,(H,26,28)(H,29,30)/t23-/m0/s1
InChIKeyAVHUNMPAFVVJLW-QHCPKHFHSA-N
XLogP3.23
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide
CID 141470644
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide;N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]butanamide
CID 161495570
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 11750051
N-[2-[4-[2-(4-chlorophenyl)ethoxy]-3-methoxyphenyl]ethyl]-2-(ethylsulfonylamino)-3-methylbutanamide
CID 70884476
(2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide
CID 54099212
2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide
CID 22898924
(2R)-2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 51532938
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 175407430

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid?
The IUPAC name of [[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid (CID 155012490) is [[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid.
What is the SMILES notation for [[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid?
The canonical SMILES for [[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid is COc1cc(CCNC(=O)[C@@H](NCS(=O)O)C(C)C)ccc1OCC#Cc1ccc(Cl)cc1.
What is the InChIKey of [[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid?
The InChIKey is AVHUNMPAFVVJLW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-17(2)23(27-16-33(29)30)24(28)26-13-12-19-8-11-21(22(15-19)31-3)32-14-4-5-18-6-9-20(25)10-7-18/h6-11,15,17,23,27H,12-14,16H2,1-3H3,(H,26,28)(H,29,30)/t23-/m0/s1.
What are the key properties of [[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid?
[[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid has a molecular weight of 493.03 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid is sourced from PubChem (CID 155012490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).