(3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid

C22H23N3O5S — CID 137363967

IUPAC(3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(C#Cc2cc(N)c(C(=O)N[C@H]3CCCN(C(=O)O)C3)s2)cc1
InChIInChI=1S/C22H23N3O5S/c1-2-30-21(27)15-8-5-14(6-9-15)7-10-17-12-18(23)19(31-17)20(26)24-16-4-3-11-25(13-16)22(28)29/h5-6,8-9,12,16H,2-4,11,13,23H2,1H3,(H,24,26)(H,28,29)/t16-/m0/s1
InChIKeyQBHHFKHPVOYOJA-INIZCTEOSA-N
MW441.51 g/mol
LogP2.78
Rot. Bonds4

About (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid

(3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 137363967) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID137363967
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(C#Cc2cc(N)c(C(=O)N[C@H]3CCCN(C(=O)O)C3)s2)cc1
InChIInChI=1S/C22H23N3O5S/c1-2-30-21(27)15-8-5-14(6-9-15)7-10-17-12-18(23)19(31-17)20(26)24-16-4-3-11-25(13-16)22(28)29/h5-6,8-9,12,16H,2-4,11,13,23H2,1H3,(H,24,26)(H,28,29)/t16-/m0/s1
InChIKeyQBHHFKHPVOYOJA-INIZCTEOSA-N
XLogP2.78
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 137363994
tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 130358457
3-[(4-iodobenzoyl)amino]piperidine-1-carboxylic acid
CID 69078497
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943
ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate
CID 142212446
ethyl 4-[2-[5-[2-[2,5-bis[3-(dimethylamino)propoxy]-4-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethynyl]phenyl]ethynyl]thiophen-2-yl]ethynyl]benzoate
CID 122452444
3-amino-4-ethoxy-N-(1-ethylpiperidin-3-yl)benzamide
CID 61169768
3-(methoxycarbonylamino)piperidine-1-carboxylic acid
CID 174735066
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
N-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 59294620
ethyl N-[(3R)-1-[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]piperidin-3-yl]carbamate
CID 95293945
ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873778

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 137363967) is (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid is CCOC(=O)c1ccc(C#Cc2cc(N)c(C(=O)N[C@H]3CCCN(C(=O)O)C3)s2)cc1.
What is the InChIKey of (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is QBHHFKHPVOYOJA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-2-30-21(27)15-8-5-14(6-9-15)7-10-17-12-18(23)19(31-17)20(26)24-16-4-3-11-25(13-16)22(28)29/h5-6,8-9,12,16H,2-4,11,13,23H2,1H3,(H,24,26)(H,28,29)/t16-/m0/s1.
What are the key properties of (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-amino-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 137363967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).