(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid

C14H26N2O3 — CID 104690867

IUPAC(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCCC1CCCCCN1C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C14H26N2O3/c1-4-11-8-6-5-7-9-16(11)14(19)15-12(10(2)3)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t11?,12-/m1/s1
InChIKeyXGYFSBLTLAISPG-PIJUOVFKSA-N
MW270.37 g/mol
LogP2.46
Rot. Bonds4

About (2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid

(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 104690867) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID104690867
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCCC1CCCCCN1C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C14H26N2O3/c1-4-11-8-6-5-7-9-16(11)14(19)15-12(10(2)3)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t11?,12-/m1/s1
InChIKeyXGYFSBLTLAISPG-PIJUOVFKSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid
CID 104690934
2-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 61191119
methyl 2-[(2-ethylpiperidine-1-carbonyl)amino]-3-methylpentanoate
CID 3987418
(2S)-5-amino-2-[(2-ethylazepane-1-carbonyl)amino]-5-oxopentanoic acid
CID 104690935
2-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methylpentanoic acid
CID 61191277
2-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-2-yl]acetic acid
CID 106346761
4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 113441843
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61209577
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methoxybutanoic acid
CID 62480415
2-ethylazepane-1-carbohydrazide
CID 104691127
4-[(2-ethylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540703
(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 61196822

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid (CID 104690867) is (2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid is CCC1CCCCCN1C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is XGYFSBLTLAISPG-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-11-8-6-5-7-9-16(11)14(19)15-12(10(2)3)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 104690867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).