(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid

C12H18N2O4 — CID 57016969

IUPAC(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)Cc1ccco1)C(=O)O
InChIInChI=1S/C12H18N2O4/c13-6-2-1-5-10(12(16)17)14-11(15)8-9-4-3-7-18-9/h3-4,7,10H,1-2,5-6,8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyRTANLGOKHSFYBT-JTQLQIEISA-N
MW254.29 g/mol
LogP0.52
Rot. Bonds8

About (2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid (PubChem CID 57016969) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
PubChem CID57016969
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)Cc1ccco1)C(=O)O
InChIInChI=1S/C12H18N2O4/c13-6-2-1-5-10(12(16)17)14-11(15)8-9-4-3-7-18-9/h3-4,7,10H,1-2,5-6,8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyRTANLGOKHSFYBT-JTQLQIEISA-N
XLogP0.52
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.52
H-Bond Donors ≤ 53
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)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid (CID 57016969) is (2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)Cc1ccco1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid?
The InChIKey is RTANLGOKHSFYBT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O4/c13-6-2-1-5-10(12(16)17)14-11(15)8-9-4-3-7-18-9/h3-4,7,10H,1-2,5-6,8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 57016969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).