(2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid

C10H15Cl3N2O3 — CID 101210335

IUPAC(2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid
SMILESNCCCC[C@H](N/C=C\C(=O)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C10H15Cl3N2O3/c11-10(12,13)8(16)4-6-15-7(9(17)18)3-1-2-5-14/h4,6-7,15H,1-3,5,14H2,(H,17,18)/b6-4-/t7-/m0/s1
InChIKeyNGGNMYXASGXYPY-NGAMADIESA-N
MW317.60 g/mol
LogP1.61
Rot. Bonds8

About (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid

(2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid (PubChem CID 101210335) has the molecular formula C10H15Cl3N2O3 and a molecular weight of 317.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid
PubChem CID101210335
Molecular FormulaC10H15Cl3N2O3
Molecular Weight317.60 g/mol
Exact Mass316.01
IUPAC Name(2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid
SMILESNCCCC[C@H](N/C=C\C(=O)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C10H15Cl3N2O3/c11-10(12,13)8(16)4-6-15-7(9(17)18)3-1-2-5-14/h4,6-7,15H,1-3,5,14H2,(H,17,18)/b6-4-/t7-/m0/s1
InChIKeyNGGNMYXASGXYPY-NGAMADIESA-N
XLogP1.61
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-(prop-1-enylamino)hexanoic acid
CID 141276887
(2R)-5-amino-2-formamidopentanoic acid
CID 174416809
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 22838750
(2S)-5-amino-2-(ethenylamino)pentanoic acid
CID 172797723
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-6-amino-2-(deuteriooxyamino)hexanoic acid
CID 141398106

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid (CID 101210335) is (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid is NCCCC[C@H](N/C=C\C(=O)C(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid?
The InChIKey is NGGNMYXASGXYPY-NGAMADIESA-N. The full InChI is InChI=1S/C10H15Cl3N2O3/c11-10(12,13)8(16)4-6-15-7(9(17)18)3-1-2-5-14/h4,6-7,15H,1-3,5,14H2,(H,17,18)/b6-4-/t7-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid has a molecular weight of 317.60 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]hexanoic acid is sourced from PubChem (CID 101210335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).