[(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate

C17H25NO3S — CID 135016688

IUPAC[(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate
SMILESC=CCN(CC=C)[C@@H](CC(C)OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C17H25NO3S/c1-5-12-18(13-6-2)17(16-10-8-7-9-11-16)14-15(3)21-22(4,19)20/h5-11,15,17H,1-2,12-14H2,3-4H3/t15?,17-/m0/s1
InChIKeyDPBGTWMZXMHKDV-LWKPJOBUSA-N
MW323.46 g/mol
LogP3.16
Rot. Bonds10

About [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate

[(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate (PubChem CID 135016688) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate
PubChem CID135016688
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name[(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate
SMILESC=CCN(CC=C)[C@@H](CC(C)OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C17H25NO3S/c1-5-12-18(13-6-2)17(16-10-8-7-9-11-16)14-15(3)21-22(4,19)20/h5-11,15,17H,1-2,12-14H2,3-4H3/t15?,17-/m0/s1
InChIKeyDPBGTWMZXMHKDV-LWKPJOBUSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-N'-propan-2-yl-N,N-bis(prop-2-enyl)ethane-1,2-diamine
CID 62439187
N-[(1R)-1-phenyl-2-phenylmethoxyethyl]-N-prop-2-enylprop-2-en-1-amine
CID 11185890
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
1-phenyl-N,N-bis(prop-2-enyl)-N'-propylethane-1,2-diamine
CID 62439186
(1S,2R)-2-[bis(prop-2-enyl)amino]-1-phenylpropan-1-ol
CID 11064277
ethyl (2R,3R)-3-[bis(prop-2-enyl)amino]-2-hydroxy-3-phenylpropanoate
CID 11403533
2-[bis(prop-2-enyl)amino]-2-phenylacetic acid
CID 22683784
(2S)-2-[bis(prop-2-enyl)amino]-2-phenylacetic acid
CID 42179506
(2R)-2-[[(2R)-2-hydroxypropyl]-prop-2-enylamino]-2-phenylacetic acid
CID 151553920
N'-ethyl-N-(2-methoxyethyl)-1-phenyl-N-prop-2-enylethane-1,2-diamine
CID 103340348
(2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol
CID 101125411
(2S)-2-methoxy-N-phenyl-N-prop-2-enylpropane-1-sulfonamide
CID 99837562

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate?
The IUPAC name of [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate (CID 135016688) is [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate.
What is the SMILES notation for [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate?
The canonical SMILES for [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate is C=CCN(CC=C)[C@@H](CC(C)OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate?
The InChIKey is DPBGTWMZXMHKDV-LWKPJOBUSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-5-12-18(13-6-2)17(16-10-8-7-9-11-16)14-15(3)21-22(4,19)20/h5-11,15,17H,1-2,12-14H2,3-4H3/t15?,17-/m0/s1.
What are the key properties of [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate?
[(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate has a molecular weight of 323.46 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[bis(prop-2-enyl)amino]-4-phenylbutan-2-yl] methanesulfonate is sourced from PubChem (CID 135016688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).