(2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride

C19H22ClNO6 — CID 70550439

IUPAC(2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride
SMILESCCC(=O)Oc1cc2cccc(N[C@@H](C)C(=O)O)c2cc1OC(=O)CC.Cl
InChIInChI=1S/C19H21NO6.ClH/c1-4-17(21)25-15-9-12-7-6-8-14(20-11(3)19(23)24)13(12)10-16(15)26-18(22)5-2;/h6-11,20H,4-5H2,1-3H3,(H,23,24);1H/t11-;/m0./s1
InChIKeyHZRZIRLINXQTQB-MERQFXBCSA-N
MW395.84 g/mol
LogP3.78
Rot. Bonds7

About (2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride

(2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride (PubChem CID 70550439) has the molecular formula C19H22ClNO6 and a molecular weight of 395.84 g/mol. Its IUPAC name is (2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride
PubChem CID70550439
Molecular FormulaC19H22ClNO6
Molecular Weight395.84 g/mol
Exact Mass395.11
IUPAC Name(2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride
SMILESCCC(=O)Oc1cc2cccc(N[C@@H](C)C(=O)O)c2cc1OC(=O)CC.Cl
InChIInChI=1S/C19H21NO6.ClH/c1-4-17(21)25-15-9-12-7-6-8-14(20-11(3)19(23)24)13(12)10-16(15)26-18(22)5-2;/h6-11,20H,4-5H2,1-3H3,(H,23,24);1H/t11-;/m0./s1
InChIKeyHZRZIRLINXQTQB-MERQFXBCSA-N
XLogP3.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;(2S)-2-(naphthalen-1-ylamino)propanoic acid
CID 66694712
2-anilinoacetic acid;2-(naphthalen-1-ylamino)propanoic acid
CID 77283479
(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid
CID 71272007
(2S)-2-(2-ethoxyanilino)propanoic acid
CID 40788292
2-(isoquinolin-5-ylamino)propanoic acid
CID 66172493
[2-(propan-2-ylamino)phenyl] propanoate
CID 166978043
(2S)-2-(2-butoxyanilino)propanoic acid
CID 67688894
2-(2,3-dimethylanilino)propanoic acid
CID 13138172
2-[(3-methoxyquinolin-8-yl)amino]propanoic acid
CID 166651922
2-(naphthalen-1-ylamino)butanoic acid
CID 64667732
2-[(2-methylquinolin-8-yl)amino]propanoic acid
CID 66173350
2-[(2-methylnaphthalen-1-yl)amino]propanoic acid
CID 22906744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride (CID 70550439) is (2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride is CCC(=O)Oc1cc2cccc(N[C@@H](C)C(=O)O)c2cc1OC(=O)CC.Cl.
What is the InChIKey of (2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride?
The InChIKey is HZRZIRLINXQTQB-MERQFXBCSA-N. The full InChI is InChI=1S/C19H21NO6.ClH/c1-4-17(21)25-15-9-12-7-6-8-14(20-11(3)19(23)24)13(12)10-16(15)26-18(22)5-2;/h6-11,20H,4-5H2,1-3H3,(H,23,24);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride?
(2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride has a molecular weight of 395.84 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6,7-di(propanoyloxy)naphthalen-1-yl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 70550439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).