2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid

C15H22N2O3 — CID 106491179

IUPAC2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid
SMILESNC(CC1CN(Cc2ccccc2)CCCO1)C(=O)O
InChIInChI=1S/C15H22N2O3/c16-14(15(18)19)9-13-11-17(7-4-8-20-13)10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11,16H2,(H,18,19)
InChIKeyLWQRXWXTNMTSQN-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.08
Rot. Bonds5

About 2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid

2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid (PubChem CID 106491179) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid
PubChem CID106491179
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid
SMILESNC(CC1CN(Cc2ccccc2)CCCO1)C(=O)O
InChIInChI=1S/C15H22N2O3/c16-14(15(18)19)9-13-11-17(7-4-8-20-13)10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11,16H2,(H,18,19)
InChIKeyLWQRXWXTNMTSQN-UHFFFAOYSA-N
XLogP1.08
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]propanamide
CID 119829876
(2S)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]propanamide
CID 119829898
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
(2S)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]-3-phenylpropanamide
CID 119829842
(4-benzylmorpholin-2-yl)methanol;4-benzyl-1,4-oxazepane
CID 66663131
1-(4-benzylmorpholin-2-yl)pentan-2-ol
CID 141115853
2-amino-N-[(4-benzylmorpholin-2-yl)methyl]-2-phenylacetamide
CID 119829814
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-cyclopropylacetamide
CID 129479095
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
[(2R)-4-benzylmorpholin-2-yl]methanol;hydrochloride
CID 132648231
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
CID 129402077

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid (CID 106491179) is 2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid is NC(CC1CN(Cc2ccccc2)CCCO1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid?
The InChIKey is LWQRXWXTNMTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c16-14(15(18)19)9-13-11-17(7-4-8-20-13)10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11,16H2,(H,18,19).
What are the key properties of 2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid?
2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid is sourced from PubChem (CID 106491179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).