(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C14H26N2O3S — CID 104910357

IUPAC(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCC1CCCN(C(=O)N[C@H](CCSC)C(=O)O)CC1
InChIInChI=1S/C14H26N2O3S/c1-3-11-5-4-8-16(9-6-11)14(19)15-12(13(17)18)7-10-20-2/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18)/t11?,12-/m1/s1
InChIKeyHBZVKYVKGNGPGO-PIJUOVFKSA-N
MW302.44 g/mol
LogP2.41
Rot. Bonds6

About (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104910357) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104910357
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCC1CCCN(C(=O)N[C@H](CCSC)C(=O)O)CC1
InChIInChI=1S/C14H26N2O3S/c1-3-11-5-4-8-16(9-6-11)14(19)15-12(13(17)18)7-10-20-2/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18)/t11?,12-/m1/s1
InChIKeyHBZVKYVKGNGPGO-PIJUOVFKSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910106
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
(2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61216337
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61197467
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910015
(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423138
(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107566997
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910450

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 104910357) is (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CCC1CCCN(C(=O)N[C@H](CCSC)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HBZVKYVKGNGPGO-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-3-11-5-4-8-16(9-6-11)14(19)15-12(13(17)18)7-10-20-2/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 302.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).