(3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid

C17H27N4O4S+ — CID 67077148

IUPAC(3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCCC[C@H](NC(=O)c2sccc2NC(N)=O)C1
InChIInChI=1S/C17H26N4O4S/c1-17(2,3)21(16(24)25)8-5-4-6-11(10-21)19-14(22)13-12(7-9-26-13)20-15(18)23/h7,9,11H,4-6,8,10H2,1-3H3,(H4-,18,19,20,22,23,24,25)/p+1/t11-,21?/m0/s1
InChIKeyYPDZFCUYOFKAJU-QHIQZGGMSA-O
MW383.49 g/mol
LogP2.81
Rot. Bonds3

About (3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid

(3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid (PubChem CID 67077148) has the molecular formula C17H27N4O4S+ and a molecular weight of 383.49 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid
PubChem CID67077148
Molecular FormulaC17H27N4O4S+
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name(3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCCC[C@H](NC(=O)c2sccc2NC(N)=O)C1
InChIInChI=1S/C17H26N4O4S/c1-17(2,3)21(16(24)25)8-5-4-6-11(10-21)19-14(22)13-12(7-9-26-13)20-15(18)23/h7,9,11H,4-6,8,10H2,1-3H3,(H4-,18,19,20,22,23,24,25)/p+1/t11-,21?/m0/s1
InChIKeyYPDZFCUYOFKAJU-QHIQZGGMSA-O
XLogP2.81
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid?
The IUPAC name of (3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid (CID 67077148) is (3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid.
What is the SMILES notation for (3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid?
The canonical SMILES for (3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)CCCC[C@H](NC(=O)c2sccc2NC(N)=O)C1.
What is the InChIKey of (3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid?
The InChIKey is YPDZFCUYOFKAJU-QHIQZGGMSA-O. The full InChI is InChI=1S/C17H26N4O4S/c1-17(2,3)21(16(24)25)8-5-4-6-11(10-21)19-14(22)13-12(7-9-26-13)20-15(18)23/h7,9,11H,4-6,8,10H2,1-3H3,(H4-,18,19,20,22,23,24,25)/p+1/t11-,21?/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid?
(3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 2.81, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-[[3-(carbamoylamino)thiophene-2-carbonyl]amino]azepan-1-ium-1-carboxylic acid is sourced from PubChem (CID 67077148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).