acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid

C14H29N3O5 — CID 56845970

IUPACacetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)O.CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C12H25N3O3.C2H4O2/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13;1-2(3)4/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18);1H3,(H,3,4)/t9-,10-;/m0./s1
InChIKeyVAGRBXWQTXIVKV-IYPAPVHQSA-N
MW319.40 g/mol
LogP0.15
Rot. Bonds9

About acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid

acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid (PubChem CID 56845970) has the molecular formula C14H29N3O5 and a molecular weight of 319.40 g/mol. Its IUPAC name is acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Nameacetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
PubChem CID56845970
Molecular FormulaC14H29N3O5
Molecular Weight319.40 g/mol
Exact Mass319.21
IUPAC Nameacetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)O.CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C12H25N3O3.C2H4O2/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13;1-2(3)4/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18);1H3,(H,3,4)/t9-,10-;/m0./s1
InChIKeyVAGRBXWQTXIVKV-IYPAPVHQSA-N
XLogP0.15
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.15
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

2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
CID 4682588
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44817101
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18306357
(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 175926003
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18306770
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18304102
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18306351
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18308854
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18306575
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18306807
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18302710

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid (CID 56845970) is acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid is CC(=O)O.CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid?
The InChIKey is VAGRBXWQTXIVKV-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H25N3O3.C2H4O2/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13;1-2(3)4/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18);1H3,(H,3,4)/t9-,10-;/m0./s1.
What are the key properties of acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid?
acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 319.40 g/mol, XLogP of 0.15, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 56845970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).