(2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid

C11H18N2O4 — CID 101237530

IUPAC(2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid
SMILESC=CC[C@](N)(CC(=C)C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-3-4-11(13,10(16)17)6-7(2)5-8(12)9(14)15/h3,8H,1-2,4-6,12-13H2,(H,14,15)(H,16,17)/t8-,11-/m0/s1
InChIKeyBPLIKMCGAYIIOT-KWQFWETISA-N
MW242.27 g/mol
LogP0.09
Rot. Bonds8

About (2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid

(2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid (PubChem CID 101237530) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid.

Molecular Properties

Compound Name(2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid
PubChem CID101237530
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid
SMILESC=CC[C@](N)(CC(=C)C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-3-4-11(13,10(16)17)6-7(2)5-8(12)9(14)15/h3,8H,1-2,4-6,12-13H2,(H,14,15)(H,16,17)/t8-,11-/m0/s1
InChIKeyBPLIKMCGAYIIOT-KWQFWETISA-N
XLogP0.09
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 71340217
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CID 154706634
(2R)-2-amino-2-propylpent-4-enoic acid
CID 102284688
(2S)-2-amino-4-methylidenepentanedioic acid;hydrochloride
CID 46845579
(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
2-amino-2-[2-[hydroxy(methyl)phosphoryl]ethyl]pent-4-enoic acid
CID 88769968
5,6-dimethylidene-4,7-bis(prop-2-enyl)deca-1,9-diene-4,7-diamine
CID 87118745
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-amino-4-fluoropent-4-enoic acid
CID 11240496
(2S,5Z)-2-amino-4-methylideneocta-5,7-dienoic acid
CID 162530596
(2R)-2,4-diamino-4-oxobutanoic acid;hydrochloride
CID 135331136
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid?
The IUPAC name of (2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid (CID 101237530) is (2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid.
What is the SMILES notation for (2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid?
The canonical SMILES for (2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid is C=CC[C@](N)(CC(=C)C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid?
The InChIKey is BPLIKMCGAYIIOT-KWQFWETISA-N. The full InChI is InChI=1S/C11H18N2O4/c1-3-4-11(13,10(16)17)6-7(2)5-8(12)9(14)15/h3,8H,1-2,4-6,12-13H2,(H,14,15)(H,16,17)/t8-,11-/m0/s1.
What are the key properties of (2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid?
(2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid has a molecular weight of 242.27 g/mol, XLogP of 0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-diamino-4-methylidene-2-prop-2-enylheptanedioic acid is sourced from PubChem (CID 101237530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).