(2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid

C14H25N3O4 — CID 104690935

IUPAC(2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid
SMILESCCC1CCCCCN1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-2-10-6-4-3-5-9-17(10)14(21)16-11(13(19)20)7-8-12(15)18/h10-11H,2-9H2,1H3,(H2,15,18)(H,16,21)(H,19,20)/t10?,11-/m0/s1
InChIKeyOWHUVPHYCQKHGN-DTIOYNMSSA-N
MW299.37 g/mol
LogP1.07
Rot. Bonds6

About (2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 104690935) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid
PubChem CID104690935
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name(2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid
SMILESCCC1CCCCCN1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-2-10-6-4-3-5-9-17(10)14(21)16-11(13(19)20)7-8-12(15)18/h10-11H,2-9H2,1H3,(H2,15,18)(H,16,21)(H,19,20)/t10?,11-/m0/s1
InChIKeyOWHUVPHYCQKHGN-DTIOYNMSSA-N
XLogP1.07
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107826453
4-amino-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 61207093
(2R)-5-amino-2-[(2-carbamoylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107830729
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methoxybutanoic acid
CID 62480415
(2S)-2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107826455
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61196765
(2R)-2-[(2-ethylpyrrolidine-1-carbonyl)amino]hexanedioic acid
CID 107838651
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid
CID 104690934
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid
CID 107567722
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61209577
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 104690867
(2S)-2-[(2-carbamoylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107566579

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid (CID 104690935) is (2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid is CCC1CCCCCN1C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is OWHUVPHYCQKHGN-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-2-10-6-4-3-5-9-17(10)14(21)16-11(13(19)20)7-8-12(15)18/h10-11H,2-9H2,1H3,(H2,15,18)(H,16,21)(H,19,20)/t10?,11-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 299.37 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 104690935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).