methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate

C14H12ClNO4 — CID 2307587

IUPACmethyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12ClNO4/c1-7(14(19)20-2)16-11-10(15)12(17)8-5-3-4-6-9(8)13(11)18/h3-7,16H,1-2H3/t7-/m0/s1
InChIKeyPTDPHHLHLBIHBI-ZETCQYMHSA-N
MW293.71 g/mol
LogP1.67
Rot. Bonds3

About methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate

methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate (PubChem CID 2307587) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate
PubChem CID2307587
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Namemethyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12ClNO4/c1-7(14(19)20-2)16-11-10(15)12(17)8-5-3-4-6-9(8)13(11)18/h3-7,16H,1-2H3/t7-/m0/s1
InChIKeyPTDPHHLHLBIHBI-ZETCQYMHSA-N
XLogP1.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid
CID 707018
2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate
CID 3541202
propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate
CID 15889934
methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate
CID 134132093
[(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate
CID 867458
2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate
CID 3404349
2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione
CID 871350
2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione
CID 67826530
methyl 2-anilinopropanoate
CID 3417283
methyl 2-(2-phenylanilino)propanoate
CID 54941069
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate (CID 2307587) is methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate is COC(=O)[C@H](C)NC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate?
The InChIKey is PTDPHHLHLBIHBI-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-7(14(19)20-2)16-11-10(15)12(17)8-5-3-4-6-9(8)13(11)18/h3-7,16H,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate?
methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate has a molecular weight of 293.71 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate is sourced from PubChem (CID 2307587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).