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

C16H26N2O5S — CID 6435415

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IUPAC(Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
SMILESCC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C16H26N2O5S/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)/b12-6-/t10-,11+/m1/s1
InChIKeyDHSUYTOATWAVLW-WFVMDLQDSA-N
MW358.46 g/mol
LogP1.43
Rot. Bonds11

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

(Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid (PubChem CID 6435415) has the molecular formula C16H26N2O5S and a molecular weight of 358.46 g/mol. Its IUPAC name is (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
PubChem CID6435415
Molecular FormulaC16H26N2O5S
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Name(Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
SMILESCC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C16H26N2O5S/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)/b12-6-/t10-,11+/m1/s1
InChIKeyDHSUYTOATWAVLW-WFVMDLQDSA-N
XLogP1.43
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

Cilastatin Sodium
CID 23663403
2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-8-methylsulfanyl-oct-2-enoic acid
CID 13505578
8-Carbamoylmethylsulfanyl-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-oct-2-enoic acid
CID 13505580
8-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-oct-2-enoic acid
CID 44267606
6-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hex-2-enoic acid
CID 44267617
2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-6-methoxycarbonylmethylsulfanyl-hex-2-enoic acid
CID 44267618
2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-8-methoxycarbonylmethylsulfanyl-oct-2-enoic acid
CID 44267635
2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-5-methanesulfonyl-pent-2-enoic acid
CID 44267661
2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-5-methylsulfanyl-pent-2-enoic acid
CID 44267668
2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-8-ethoxythiocarbonylsulfanyl-oct-2-enoic acid
CID 44267681
7-Carboxymethylsulfanyl-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid
CID 44267506
7-(2-Carboxy-2-oxo-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid
CID 44267519

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid?
The IUPAC name of (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid (CID 6435415) is (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid.
What is the SMILES notation for (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid?
The canonical SMILES for (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid is CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid?
The InChIKey is DHSUYTOATWAVLW-WFVMDLQDSA-N. The full InChI is InChI=1S/C16H26N2O5S/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)/b12-6-/t10-,11+/m1/s1.
What are the key properties of (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid?
(Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid has a molecular weight of 358.46 g/mol, XLogP of 1.43, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid is sourced from PubChem (CID 6435415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).