2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid

C10H18N2O4 — CID 22865153

IUPAC2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid
SMILESN[C@H]1CCC[C@H](CCO)N(CC(=O)O)C1=O
InChIInChI=1S/C10H18N2O4/c11-8-3-1-2-7(4-5-13)12(10(8)16)6-9(14)15/h7-8,13H,1-6,11H2,(H,14,15)/t7-,8+/m1/s1
InChIKeyXYZOJLQDQMZHAF-SFYZADRCSA-N
MW230.26 g/mol
LogP-0.84
Rot. Bonds4

About 2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid

2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid (PubChem CID 22865153) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid
PubChem CID22865153
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid
SMILESN[C@H]1CCC[C@H](CCO)N(CC(=O)O)C1=O
InChIInChI=1S/C10H18N2O4/c11-8-3-1-2-7(4-5-13)12(10(8)16)6-9(14)15/h7-8,13H,1-6,11H2,(H,14,15)/t7-,8+/m1/s1
InChIKeyXYZOJLQDQMZHAF-SFYZADRCSA-N
XLogP-0.84
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid (CID 22865153) is 2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid is N[C@H]1CCC[C@H](CCO)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid?
The InChIKey is XYZOJLQDQMZHAF-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18N2O4/c11-8-3-1-2-7(4-5-13)12(10(8)16)6-9(14)15/h7-8,13H,1-6,11H2,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of 2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid?
2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid has a molecular weight of 230.26 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7R)-3-amino-7-(2-hydroxyethyl)-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 22865153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).