2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid

C12H21N3O6 — CID 173007879

IUPAC2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid
SMILESNCCCC[C@H](NC(=O)CCN)C(=O)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c13-5-2-1-3-7(15-8(16)4-6-14)10(17)9(11(18)19)12(20)21/h7,9H,1-6,13-14H2,(H,15,16)(H,18,19)(H,20,21)/t7-/m0/s1
InChIKeyITJLYVWUTYUIGI-ZETCQYMHSA-N
MW303.32 g/mol
LogP-1.70
Rot. Bonds11

About 2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid

2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid (PubChem CID 173007879) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid
PubChem CID173007879
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid
SMILESNCCCC[C@H](NC(=O)CCN)C(=O)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c13-5-2-1-3-7(15-8(16)4-6-14)10(17)9(11(18)19)12(20)21/h7,9H,1-6,13-14H2,(H,15,16)(H,18,19)(H,20,21)/t7-/m0/s1
InChIKeyITJLYVWUTYUIGI-ZETCQYMHSA-N
XLogP-1.70
TPSA172.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
(4S)-8-amino-4-[(2-aminoacetyl)amino]-2-(2-aminoethyl)-3-oxooctanoic acid
CID 141423979
(2S)-6-amino-2-(4-bromobutanoylamino)hexanoic acid
CID 155319887
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
N-[(4S)-8-amino-2-methyl-3-oxooctan-4-yl]-3-(propan-2-ylamino)propanamide
CID 156560378
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid
CID 155319942
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid?
The IUPAC name of 2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid (CID 173007879) is 2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid.
What is the SMILES notation for 2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid?
The canonical SMILES for 2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid is NCCCC[C@H](NC(=O)CCN)C(=O)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid?
The InChIKey is ITJLYVWUTYUIGI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H21N3O6/c13-5-2-1-3-7(15-8(16)4-6-14)10(17)9(11(18)19)12(20)21/h7,9H,1-6,13-14H2,(H,15,16)(H,18,19)(H,20,21)/t7-/m0/s1.
What are the key properties of 2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid?
2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid has a molecular weight of 303.32 g/mol, XLogP of -1.70, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-amino-2-(3-aminopropanoylamino)hexanoyl]propanedioic acid is sourced from PubChem (CID 173007879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).