(2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid

C11H20BrN3O4 — CID 87235334

IUPAC(2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid
SMILESCC(NC(=O)CBr)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C11H20BrN3O4/c1-7(15-9(16)6-12)10(17)14-5-3-2-4-8(13)11(18)19/h7-8H,2-6,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t7?,8-/m0/s1
InChIKeySYLOPBBWQORYHY-MQWKRIRWSA-N
MW338.20 g/mol
LogP-0.42
Rot. Bonds9

About (2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid

(2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid (PubChem CID 87235334) has the molecular formula C11H20BrN3O4 and a molecular weight of 338.20 g/mol. Its IUPAC name is (2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid
PubChem CID87235334
Molecular FormulaC11H20BrN3O4
Molecular Weight338.20 g/mol
Exact Mass337.06
IUPAC Name(2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid
SMILESCC(NC(=O)CBr)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C11H20BrN3O4/c1-7(15-9(16)6-12)10(17)14-5-3-2-4-8(13)11(18)19/h7-8H,2-6,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t7?,8-/m0/s1
InChIKeySYLOPBBWQORYHY-MQWKRIRWSA-N
XLogP-0.42
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
CID 167312289
(2S)-2-amino-6-[(2,5-diamino-5-oxopentanoyl)amino]hexanoic acid
CID 174585198
(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid
CID 175605843
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
2-amino-6-(2-propylpentanoylamino)hexanoic acid
CID 164728968
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
CID 118167390
(2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid
CID 54757798
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid (CID 87235334) is (2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid is CC(NC(=O)CBr)C(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid?
The InChIKey is SYLOPBBWQORYHY-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H20BrN3O4/c1-7(15-9(16)6-12)10(17)14-5-3-2-4-8(13)11(18)19/h7-8H,2-6,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid?
(2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid has a molecular weight of 338.20 g/mol, XLogP of -0.42, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[2-[(2-bromoacetyl)amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 87235334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).