(2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid

C10H21N3O4 — CID 123699684

IUPAC(2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid
SMILESNCN[C@@H](CCCCNCCC(=O)O)C(=O)O
InChIInChI=1S/C10H21N3O4/c11-7-13-8(10(16)17)3-1-2-5-12-6-4-9(14)15/h8,12-13H,1-7,11H2,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyVFAOZFBNYAHFGE-QMMMGPOBSA-N
MW247.29 g/mol
LogP-0.82
Rot. Bonds11

About (2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid

(2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid (PubChem CID 123699684) has the molecular formula C10H21N3O4 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid
PubChem CID123699684
Molecular FormulaC10H21N3O4
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name(2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid
SMILESNCN[C@@H](CCCCNCCC(=O)O)C(=O)O
InChIInChI=1S/C10H21N3O4/c11-7-13-8(10(16)17)3-1-2-5-12-6-4-9(14)15/h8,12-13H,1-7,11H2,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyVFAOZFBNYAHFGE-QMMMGPOBSA-N
XLogP-0.82
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
2-(6-aminohexylamino)decanedioic acid
CID 140815288
3-[[5-(2-carboxyethylamino)-6-ethoxy-6-oxohexyl]amino]propanoic acid
CID 90459151
3-(12-methyltridecylamino)propanoic acid
CID 168911693
14-(2-aminoethylamino)tetradecanoic acid
CID 173203671
(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
CID 175804889
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
N'-(2-aminoethyl)ethane-1,2-diamine;bis(butanedioic acid)
CID 87573177
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
CID 163881420
N,N'-bis(3-aminopropyl)butane-1,4-diamine;butanedioic acid
CID 174466716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid?
The IUPAC name of (2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid (CID 123699684) is (2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid is NCN[C@@H](CCCCNCCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid?
The InChIKey is VFAOZFBNYAHFGE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O4/c11-7-13-8(10(16)17)3-1-2-5-12-6-4-9(14)15/h8,12-13H,1-7,11H2,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid?
(2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid has a molecular weight of 247.29 g/mol, XLogP of -0.82, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethylamino)-6-(2-carboxyethylamino)hexanoic acid is sourced from PubChem (CID 123699684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).