2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid

C12H20N4O5 — CID 174674788

IUPAC2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid
SMILESNCCCC[C@H](N)C(=O)Nc1cc(O)n(CC(=O)O)c1O
InChIInChI=1S/C12H20N4O5/c13-4-2-1-3-7(14)11(20)15-8-5-9(17)16(12(8)21)6-10(18)19/h5,7,17,21H,1-4,6,13-14H2,(H,15,20)(H,18,19)/t7-/m0/s1
InChIKeyVUMAJUJOBHJOPZ-ZETCQYMHSA-N
MW300.31 g/mol
LogP-0.62
Rot. Bonds8

About 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid

2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid (PubChem CID 174674788) has the molecular formula C12H20N4O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid
PubChem CID174674788
Molecular FormulaC12H20N4O5
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid
SMILESNCCCC[C@H](N)C(=O)Nc1cc(O)n(CC(=O)O)c1O
InChIInChI=1S/C12H20N4O5/c13-4-2-1-3-7(14)11(20)15-8-5-9(17)16(12(8)21)6-10(18)19/h5,7,17,21H,1-4,6,13-14H2,(H,15,20)(H,18,19)/t7-/m0/s1
InChIKeyVUMAJUJOBHJOPZ-ZETCQYMHSA-N
XLogP-0.62
TPSA163.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
2-[[(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 53755858
1-Nonyl-3-(nonylamino)pyrrole-2,5-diol
CID 53881041
1-Decyl-3-(decylamino)pyrrole-2,5-diol
CID 53995147
3-(Heptylamino)-1-nonylpyrrole-2,5-diol
CID 54020850
3-[2-(Diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol
CID 54114677
(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54460483
3-[2-(Dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol
CID 54494591
2-[(2,5-dihydroxy-1H-pyrrol-3-yl)amino]acetic acid
CID 54545046
1-Nonyl-3-(octylamino)pyrrole-2,5-diol
CID 54564904
Methyl 2-(butan-2-ylamino)-4-[[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]amino]-4-oxobutanoate
CID 90725969
3-[2,5-Dihydroxy-3-(methylamino)pyrrol-1-yl]hexane-2,5-dione
CID 90873962

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid (CID 174674788) is 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid is NCCCC[C@H](N)C(=O)Nc1cc(O)n(CC(=O)O)c1O.
What is the InChIKey of 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid?
The InChIKey is VUMAJUJOBHJOPZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H20N4O5/c13-4-2-1-3-7(14)11(20)15-8-5-9(17)16(12(8)21)6-10(18)19/h5,7,17,21H,1-4,6,13-14H2,(H,15,20)(H,18,19)/t7-/m0/s1.
What are the key properties of 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid?
2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid has a molecular weight of 300.31 g/mol, XLogP of -0.62, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid is sourced from PubChem (CID 174674788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).