(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid

C13H23N3O5 — CID 5462243

IUPAC(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
SMILESCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/t8-,11+/m1/s1
InChIKeyGREPICCJTJBJKO-KCJUWKMLSA-N
MW301.34 g/mol
LogP-0.61
Rot. Bonds9

About (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid (PubChem CID 5462243) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
PubChem CID5462243
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
SMILESCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/t8-,11+/m1/s1
InChIKeyGREPICCJTJBJKO-KCJUWKMLSA-N
XLogP-0.61
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid
CID 121225479
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 102073607
2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid
CID 4646439
(2R)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoic acid;(2R)-2-aminopropanoic acid
CID 20637825
2,5-diacetamidopentanoic acid
CID 10398396
2,6-diacetamidohexanoate
CID 78438708
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate
CID 22216362
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
CID 134131007
(2R)-6-acetamido-2-(ethylamino)hexanoic acid
CID 89026555
2-acetamido-6-(carbamoylamino)-N-methylhexanamide
CID 177168522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid (CID 5462243) is (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid is CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid?
The InChIKey is GREPICCJTJBJKO-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/t8-,11+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid?
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid has a molecular weight of 301.34 g/mol, XLogP of -0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid is sourced from PubChem (CID 5462243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).