(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid

C11H20N2O4 — CID 107839970

IUPAC(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid
SMILESCC1CCCN(C(=O)NC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-8-3-2-5-13(6-4-8)11(17)12-7-9(14)10(15)16/h8-9,14H,2-7H2,1H3,(H,12,17)(H,15,16)/t8?,9-/m0/s1
InChIKeyRMXAKTAXJRNJOD-GKAPJAKFSA-N
MW244.29 g/mol
LogP0.26
Rot. Bonds3

About (2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid

(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid (PubChem CID 107839970) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid
PubChem CID107839970
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid
SMILESCC1CCCN(C(=O)NC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-8-3-2-5-13(6-4-8)11(17)12-7-9(14)10(15)16/h8-9,14H,2-7H2,1H3,(H,12,17)(H,15,16)/t8?,9-/m0/s1
InChIKeyRMXAKTAXJRNJOD-GKAPJAKFSA-N
XLogP0.26
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 107840142
3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226860
3-[(4-ethylazepane-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 66166177
3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 81069003
3-(azocane-1-carbonylamino)-2-hydroxypropanoic acid
CID 66165088
(2S)-3-(azocane-1-carbonylamino)-2-hydroxypropanoic acid
CID 107838219
(2S)-2-hydroxy-4-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107835108
2-hydroxy-3-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]propanoic acid
CID 66167975
3-[(4-ethoxypiperidine-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 66164892
(2S)-2-hydroxy-3-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]propanoic acid
CID 107840674
(2S)-3-[(3-ethoxypiperidine-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 107839176
(2S)-3-[[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]amino]-2-hydroxypropanoic acid
CID 114007350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid (CID 107839970) is (2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid is CC1CCCN(C(=O)NC[C@H](O)C(=O)O)CC1.
What is the InChIKey of (2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is RMXAKTAXJRNJOD-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-8-3-2-5-13(6-4-8)11(17)12-7-9(14)10(15)16/h8-9,14H,2-7H2,1H3,(H,12,17)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid?
(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 107839970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).