ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol

C30H49N2O3P — CID 143671191

IUPACethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol
SMILESC=C(C)NCC(C)(P)C(c1ccccc1)c1cccc(O)c1.CC.CC.CCOC(=O)/C(C)=C(\C)N
InChIInChI=1S/C19H24NOP.C7H13NO2.2C2H6/c1-14(2)20-13-19(3,22)18(15-8-5-4-6-9-15)16-10-7-11-17(21)12-16;1-4-10-7(9)5(2)6(3)8;2*1-2/h4-12,18,20-21H,1,13,22H2,2-3H3;4,8H2,1-3H3;2*1-2H3/b;6-5+;;
InChIKeySWFFLNWHGACPGP-BWVIBOQJSA-N
MW516.71 g/mol
LogP7.14
Rot. Bonds8

About ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol

ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol (PubChem CID 143671191) has the molecular formula C30H49N2O3P and a molecular weight of 516.71 g/mol. Its IUPAC name is ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol.

Molecular Properties

Compound Nameethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol
PubChem CID143671191
Molecular FormulaC30H49N2O3P
Molecular Weight516.71 g/mol
Exact Mass516.35
IUPAC Nameethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol
SMILESC=C(C)NCC(C)(P)C(c1ccccc1)c1cccc(O)c1.CC.CC.CCOC(=O)/C(C)=C(\C)N
InChIInChI=1S/C19H24NOP.C7H13NO2.2C2H6/c1-14(2)20-13-19(3,22)18(15-8-5-4-6-9-15)16-10-7-11-17(21)12-16;1-4-10-7(9)5(2)6(3)8;2*1-2/h4-12,18,20-21H,1,13,22H2,2-3H3;4,8H2,1-3H3;2*1-2H3/b;6-5+;;
InChIKeySWFFLNWHGACPGP-BWVIBOQJSA-N
XLogP7.14
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol?
The IUPAC name of ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol (CID 143671191) is ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol.
What is the SMILES notation for ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol?
The canonical SMILES for ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol is C=C(C)NCC(C)(P)C(c1ccccc1)c1cccc(O)c1.CC.CC.CCOC(=O)/C(C)=C(\C)N.
What is the InChIKey of ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol?
The InChIKey is SWFFLNWHGACPGP-BWVIBOQJSA-N. The full InChI is InChI=1S/C19H24NOP.C7H13NO2.2C2H6/c1-14(2)20-13-19(3,22)18(15-8-5-4-6-9-15)16-10-7-11-17(21)12-16;1-4-10-7(9)5(2)6(3)8;2*1-2/h4-12,18,20-21H,1,13,22H2,2-3H3;4,8H2,1-3H3;2*1-2H3/b;6-5+;;.
What are the key properties of ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol?
ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol has a molecular weight of 516.71 g/mol, XLogP of 7.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (E)-3-amino-2-methylbut-2-enoate;3-[2-methyl-1-phenyl-2-phosphanyl-3-(prop-1-en-2-ylamino)propyl]phenol is sourced from PubChem (CID 143671191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).