3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid

C11H18N2O4 — CID 90411505

IUPAC3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid
SMILESNCC(CC[C@H](N)CO)c1ccoc1C(=O)O
InChIInChI=1S/C11H18N2O4/c12-5-7(1-2-8(13)6-14)9-3-4-17-10(9)11(15)16/h3-4,7-8,14H,1-2,5-6,12-13H2,(H,15,16)/t7?,8-/m0/s1
InChIKeyAVMQAXTZMJQOME-MQWKRIRWSA-N
MW242.27 g/mol
LogP0.12
Rot. Bonds7

About 3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid

3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid (PubChem CID 90411505) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid
PubChem CID90411505
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid
SMILESNCC(CC[C@H](N)CO)c1ccoc1C(=O)O
InChIInChI=1S/C11H18N2O4/c12-5-7(1-2-8(13)6-14)9-3-4-17-10(9)11(15)16/h3-4,7-8,14H,1-2,5-6,12-13H2,(H,15,16)/t7?,8-/m0/s1
InChIKeyAVMQAXTZMJQOME-MQWKRIRWSA-N
XLogP0.12
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid?
The IUPAC name of 3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid (CID 90411505) is 3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid is NCC(CC[C@H](N)CO)c1ccoc1C(=O)O.
What is the InChIKey of 3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid?
The InChIKey is AVMQAXTZMJQOME-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H18N2O4/c12-5-7(1-2-8(13)6-14)9-3-4-17-10(9)11(15)16/h3-4,7-8,14H,1-2,5-6,12-13H2,(H,15,16)/t7?,8-/m0/s1.
What are the key properties of 3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid?
3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-1,5-diamino-6-hydroxyhexan-2-yl]furan-2-carboxylic acid is sourced from PubChem (CID 90411505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).