sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate

C16H25N2NaO5S — CID 23694958

IUPACsodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
SMILESCC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m0./s1
InChIKeyQXPBTTUOVWMPJN-TZRYYGRNSA-M
MW380.44 g/mol
LogP-2.90
Rot. Bonds11

About sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate

sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate (PubChem CID 23694958) has the molecular formula C16H25N2NaO5S and a molecular weight of 380.44 g/mol. Its IUPAC name is sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate.

Molecular Properties

Compound Namesodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
PubChem CID23694958
Molecular FormulaC16H25N2NaO5S
Molecular Weight380.44 g/mol
Exact Mass380.14
IUPAC Namesodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
SMILESCC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m0./s1
InChIKeyQXPBTTUOVWMPJN-TZRYYGRNSA-M
XLogP-2.90
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 5-2.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium (2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate
CID 45480603
(2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate
CID 45480604
(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
CID 95566212
sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate
CID 23697009
(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
CID 139025887
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 6439703
sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride
CID 173371665
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid
CID 57285940
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid
CID 54090641
(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 19878114
(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid
CID 19878168
ethyl (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate
CID 67298182

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate?
The IUPAC name of sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate (CID 23694958) is sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate.
What is the SMILES notation for sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate?
The canonical SMILES for sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate is CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate?
The InChIKey is QXPBTTUOVWMPJN-TZRYYGRNSA-M. The full InChI is InChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m0./s1.
What are the key properties of sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate?
sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate has a molecular weight of 380.44 g/mol, XLogP of -2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-7-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate is sourced from PubChem (CID 23694958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).