acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate

C10H19N3O3 — CID 87086275

IUPACacetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate
SMILES[H]/N=C/CN[C@@H](CCCCN)C(=O)OC(C)=O
InChIInChI=1S/C10H19N3O3/c1-8(14)16-10(15)9(13-7-6-12)4-2-3-5-11/h6,9,12-13H,2-5,7,11H2,1H3/b12-6+/t9-/m0/s1
InChIKeyDAOXWMXFVBCWGW-DAVUEJTQSA-N
MW229.28 g/mol
LogP-0.19
Rot. Bonds8

About acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate

acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate (PubChem CID 87086275) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate.

Molecular Properties

Compound Nameacetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate
PubChem CID87086275
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Nameacetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate
SMILES[H]/N=C/CN[C@@H](CCCCN)C(=O)OC(C)=O
InChIInChI=1S/C10H19N3O3/c1-8(14)16-10(15)9(13-7-6-12)4-2-3-5-11/h6,9,12-13H,2-5,7,11H2,1H3/b12-6+/t9-/m0/s1
InChIKeyDAOXWMXFVBCWGW-DAVUEJTQSA-N
XLogP-0.19
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate
CID 87745937
carbamoyl (2S)-2-acetamido-6-aminohexanoate
CID 57200276
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid
CID 57143995
6-amino-2-(prop-2-enylamino)hexanoic acid
CID 87168024
(2S)-2-(2-iminoethylamino)butanedioic acid
CID 175334286
8-amino-4-(ethylamino)octan-3-one
CID 20755672
(2S)-6-amino-2-(2-methylprop-2-enoyloxyamino)hexanoic acid
CID 87574809
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099
7-amino-3-(methylamino)heptan-2-one;ethane
CID 153401274
CID 171042672
CID 171042672
acetic acid;(2S)-6-amino-2-(ethylamino)hexanoic acid
CID 162326558

Frequently Asked Questions

What is the IUPAC name of acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate?
The IUPAC name of acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate (CID 87086275) is acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate.
What is the SMILES notation for acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate?
The canonical SMILES for acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate is [H]/N=C/CN[C@@H](CCCCN)C(=O)OC(C)=O.
What is the InChIKey of acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate?
The InChIKey is DAOXWMXFVBCWGW-DAVUEJTQSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-8(14)16-10(15)9(13-7-6-12)4-2-3-5-11/h6,9,12-13H,2-5,7,11H2,1H3/b12-6+/t9-/m0/s1.
What are the key properties of acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate?
acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate has a molecular weight of 229.28 g/mol, XLogP of -0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2S)-6-amino-2-(2-iminoethylamino)hexanoate is sourced from PubChem (CID 87086275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).