(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride

C18H33ClN4O5 — CID 173242444

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride
SMILESCCCCC(CC)COC(=O)NC(C)C=O.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H23NO3.C6H9N3O2.ClH/c1-4-6-7-11(5-2)9-16-12(15)13-10(3)8-14;7-5(6(10)11)1-4-2-8-3-9-4;/h8,10-11H,4-7,9H2,1-3H3,(H,13,15);2-3,5H,1,7H2,(H,8,9)(H,10,11);1H/t;5-;/m.0./s1
InChIKeyDZTFKLRMWGDHDX-NXAOXGSFSA-N
MW420.94 g/mol
LogP2.30
Rot. Bonds11

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride (PubChem CID 173242444) has the molecular formula C18H33ClN4O5 and a molecular weight of 420.94 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride
PubChem CID173242444
Molecular FormulaC18H33ClN4O5
Molecular Weight420.94 g/mol
Exact Mass420.21
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride
SMILESCCCCC(CC)COC(=O)NC(C)C=O.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H23NO3.C6H9N3O2.ClH/c1-4-6-7-11(5-2)9-16-12(15)13-10(3)8-14;7-5(6(10)11)1-4-2-8-3-9-4;/h8,10-11H,4-7,9H2,1-3H3,(H,13,15);2-3,5H,1,7H2,(H,8,9)(H,10,11);1H/t;5-;/m.0./s1
InChIKeyDZTFKLRMWGDHDX-NXAOXGSFSA-N
XLogP2.30
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride (CID 173242444) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride is CCCCC(CC)COC(=O)NC(C)C=O.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride?
The InChIKey is DZTFKLRMWGDHDX-NXAOXGSFSA-N. The full InChI is InChI=1S/C12H23NO3.C6H9N3O2.ClH/c1-4-6-7-11(5-2)9-16-12(15)13-10(3)8-14;7-5(6(10)11)1-4-2-8-3-9-4;/h8,10-11H,4-7,9H2,1-3H3,(H,13,15);2-3,5H,1,7H2,(H,8,9)(H,10,11);1H/t;5-;/m.0./s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride is sourced from PubChem (CID 173242444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).