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

C12H25N3O3 — CID 7016103

IUPAC(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyATIPDCIQTUXABX-UWVGGRQHSA-N
MW259.35 g/mol
LogP0.06
Rot. Bonds9

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

(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid (PubChem CID 7016103) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
PubChem CID7016103
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyATIPDCIQTUXABX-UWVGGRQHSA-N
XLogP0.06
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.06
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid (CID 7016103) is (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ATIPDCIQTUXABX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 7016103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).