2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid

C14H26N4O5 — CID 4646439

IUPAC2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid
SMILESCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C14H26N4O5/c1-8(12(20)17-9(2)14(22)23)16-13(21)11(18-10(3)19)6-4-5-7-15/h8-9,11H,4-7,15H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)
InChIKeyGMSXMADYKTYBCP-UHFFFAOYSA-N
MW330.39 g/mol
LogP-1.29
Rot. Bonds10

About 2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid

2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid (PubChem CID 4646439) has the molecular formula C14H26N4O5 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid
PubChem CID4646439
Molecular FormulaC14H26N4O5
Molecular Weight330.39 g/mol
Exact Mass330.19
IUPAC Name2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid
SMILESCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C14H26N4O5/c1-8(12(20)17-9(2)14(22)23)16-13(21)11(18-10(3)19)6-4-5-7-15/h8-9,11H,4-7,15H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)
InChIKeyGMSXMADYKTYBCP-UHFFFAOYSA-N
XLogP-1.29
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 102073607
(2R)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoic acid;(2R)-2-aminopropanoic acid
CID 20637825
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 87731133
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 171351899
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10034407
6-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]hexanoic acid
CID 18232813
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134824866
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanamide
CID 42640815
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoic acid
CID 102418288

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid (CID 4646439) is 2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid is CC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid?
The InChIKey is GMSXMADYKTYBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O5/c1-8(12(20)17-9(2)14(22)23)16-13(21)11(18-10(3)19)6-4-5-7-15/h8-9,11H,4-7,15H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23).
What are the key properties of 2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid?
2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid has a molecular weight of 330.39 g/mol, XLogP of -1.29, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid is sourced from PubChem (CID 4646439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).