2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride

C11H18ClN3O5 — CID 175264541

IUPAC2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1cc(O)n(CC(=O)O)c1O.Cl
InChIInChI=1S/C11H17N3O5.ClH/c1-5(2)9(12)10(18)13-6-3-7(15)14(11(6)19)4-8(16)17;/h3,5,9,15,19H,4,12H2,1-2H3,(H,13,18)(H,16,17);1H/t9-;/m0./s1
InChIKeyCUKULKAKIDVTKD-FVGYRXGTSA-N
MW307.73 g/mol
LogP0.33
Rot. Bonds5

About 2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride

2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride (PubChem CID 175264541) has the molecular formula C11H18ClN3O5 and a molecular weight of 307.73 g/mol. Its IUPAC name is 2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride
PubChem CID175264541
Molecular FormulaC11H18ClN3O5
Molecular Weight307.73 g/mol
Exact Mass307.09
IUPAC Name2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1cc(O)n(CC(=O)O)c1O.Cl
InChIInChI=1S/C11H17N3O5.ClH/c1-5(2)9(12)10(18)13-6-3-7(15)14(11(6)19)4-8(16)17;/h3,5,9,15,19H,4,12H2,1-2H3,(H,13,18)(H,16,17);1H/t9-;/m0./s1
InChIKeyCUKULKAKIDVTKD-FVGYRXGTSA-N
XLogP0.33
TPSA137.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride (CID 175264541) is 2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride is CC(C)[C@H](N)C(=O)Nc1cc(O)n(CC(=O)O)c1O.Cl.
What is the InChIKey of 2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride?
The InChIKey is CUKULKAKIDVTKD-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H17N3O5.ClH/c1-5(2)9(12)10(18)13-6-3-7(15)14(11(6)19)4-8(16)17;/h3,5,9,15,19H,4,12H2,1-2H3,(H,13,18)(H,16,17);1H/t9-;/m0./s1.
What are the key properties of 2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride?
2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride has a molecular weight of 307.73 g/mol, XLogP of 0.33, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 175264541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).