(5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid

C8H15IN2O3 — CID 122480461

IUPAC(5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid
SMILESC[C@@H](CCC(N)C(=O)O)NC(=O)CI
InChIInChI=1S/C8H15IN2O3/c1-5(11-7(12)4-9)2-3-6(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)/t5-,6?/m0/s1
InChIKeyRDLXHYYDSRDWAK-ZBHICJROSA-N
MW314.12 g/mol
LogP0.12
Rot. Bonds6

About (5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid

(5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid (PubChem CID 122480461) has the molecular formula C8H15IN2O3 and a molecular weight of 314.12 g/mol. Its IUPAC name is (5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid
PubChem CID122480461
Molecular FormulaC8H15IN2O3
Molecular Weight314.12 g/mol
Exact Mass314.01
IUPAC Name(5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid
SMILESC[C@@H](CCC(N)C(=O)O)NC(=O)CI
InChIInChI=1S/C8H15IN2O3/c1-5(11-7(12)4-9)2-3-6(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)/t5-,6?/m0/s1
InChIKeyRDLXHYYDSRDWAK-ZBHICJROSA-N
XLogP0.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773379
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
2-amino-5-oxo-5-(1-oxopropan-2-ylamino)pentanoic acid
CID 22152590
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
(2S)-2-amino-5-formamido-5-oxopentanoic acid
CID 54145415
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
2-amino-5-(1-carboxyethylamino)pentanoic acid
CID 22057595
2-amino-5-(ethylamino)-5-oxopentanoic acid;hydrochloride
CID 73408744
2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoic acid
CID 87554672

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid?
The IUPAC name of (5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid (CID 122480461) is (5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid.
What is the SMILES notation for (5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid?
The canonical SMILES for (5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid is C[C@@H](CCC(N)C(=O)O)NC(=O)CI.
What is the InChIKey of (5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid?
The InChIKey is RDLXHYYDSRDWAK-ZBHICJROSA-N. The full InChI is InChI=1S/C8H15IN2O3/c1-5(11-7(12)4-9)2-3-6(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)/t5-,6?/m0/s1.
What are the key properties of (5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid?
(5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid has a molecular weight of 314.12 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid is sourced from PubChem (CID 122480461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).