(Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid

About (Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid

(Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid (PubChem CID 89181651) has the molecular formula C20H25Cl2N3O4S2 and a molecular weight of 506.48 g/mol. Its IUPAC name is (Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid.

Molecular Properties

Compound Name	(Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid
PubChem CID	89181651
Molecular Formula	C20H25Cl2N3O4S2
Molecular Weight	506.48 g/mol
Exact Mass	505.07
IUPAC Name	(Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid
SMILES	C=C(SCC(=O)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)S/C(C(=O)O)=C(/C)N
InChI	InChI=1S/C20H25Cl2N3O4S2/c1-12(23)19(20(27)28)31-13(2)30-11-18(26)24-8-15-10-25(5-6-29-15)9-14-3-4-16(21)17(22)7-14/h3-4,7,15H,2,5-6,8-11,23H2,1H3,(H,24,26)(H,27,28)/b19-12-/t15-/m0/s1
InChIKey	NMWKNONVTXKHMF-CCRNYGKSSA-N
XLogP	3.52
TPSA	104.89 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid?

The IUPAC name of (Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid (CID 89181651) is (Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid.

What is the SMILES notation for (Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid?

The canonical SMILES for (Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid is C=C(SCC(=O)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)S/C(C(=O)O)=C(/C)N.

What is the InChIKey of (Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid?

The InChIKey is NMWKNONVTXKHMF-CCRNYGKSSA-N. The full InChI is InChI=1S/C20H25Cl2N3O4S2/c1-12(23)19(20(27)28)31-13(2)30-11-18(26)24-8-15-10-25(5-6-29-15)9-14-3-4-16(21)17(22)7-14/h3-4,7,15H,2,5-6,8-11,23H2,1H3,(H,24,26)(H,27,28)/b19-12-/t15-/m0/s1.

What are the key properties of (Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid?

(Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid has a molecular weight of 506.48 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid is sourced from PubChem (CID 89181651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).