(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid

C17H27NO5S — CID 95566212

IUPAC(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
SMILESC[C@@H](CSCCCC/C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C17H27NO5S/c1-11(15(20)21)10-24-8-6-4-5-7-13(16(22)23)18-14(19)12-9-17(12,2)3/h7,11-12H,4-6,8-10H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/b13-7+/t11-,12+/m0/s1
InChIKeyRROJUBDNJOLIIH-BXGWELLUSA-N
MW357.47 g/mol
LogP2.74
Rot. Bonds11

About (E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid

(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid (PubChem CID 95566212) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is (E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
PubChem CID95566212
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Name(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
SMILESC[C@@H](CSCCCC/C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C17H27NO5S/c1-11(15(20)21)10-24-8-6-4-5-7-13(16(22)23)18-14(19)12-9-17(12,2)3/h7,11-12H,4-6,8-10H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/b13-7+/t11-,12+/m0/s1
InChIKeyRROJUBDNJOLIIH-BXGWELLUSA-N
XLogP2.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid?
The IUPAC name of (E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid (CID 95566212) is (E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid?
The canonical SMILES for (E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid is C[C@@H](CSCCCC/C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid?
The InChIKey is RROJUBDNJOLIIH-BXGWELLUSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-11(15(20)21)10-24-8-6-4-5-7-13(16(22)23)18-14(19)12-9-17(12,2)3/h7,11-12H,4-6,8-10H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/b13-7+/t11-,12+/m0/s1.
What are the key properties of (E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid?
(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid has a molecular weight of 357.47 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid is sourced from PubChem (CID 95566212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).