(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid

C13H10ClNO4 — CID 707018

IUPAC(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid
SMILESC[C@@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C13H10ClNO4/c1-6(13(18)19)15-10-9(14)11(16)7-4-2-3-5-8(7)12(10)17/h2-6,15H,1H3,(H,18,19)/t6-/m1/s1
InChIKeyMRUSKBUGIISWRQ-ZCFIWIBFSA-N
MW279.68 g/mol
LogP1.58
Rot. Bonds3

About (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid

(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid (PubChem CID 707018) has the molecular formula C13H10ClNO4 and a molecular weight of 279.68 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid
PubChem CID707018
Molecular FormulaC13H10ClNO4
Molecular Weight279.68 g/mol
Exact Mass279.03
IUPAC Name(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid
SMILESC[C@@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C13H10ClNO4/c1-6(13(18)19)15-10-9(14)11(16)7-4-2-3-5-8(7)12(10)17/h2-6,15H,1H3,(H,18,19)/t6-/m1/s1
InChIKeyMRUSKBUGIISWRQ-ZCFIWIBFSA-N
XLogP1.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate
CID 2307587
2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate
CID 3541202
2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione
CID 67826530
2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione
CID 871350
2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate
CID 3404349
propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate
CID 15889934
[(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate
CID 867458
2-anilinopropanoic acid;hydrochloride
CID 19096756
2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione
CID 3626997
2-(2-sulfamoylanilino)propanoic acid
CID 43468805
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
CID 3460836

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid (CID 707018) is (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid is C[C@@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid?
The InChIKey is MRUSKBUGIISWRQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H10ClNO4/c1-6(13(18)19)15-10-9(14)11(16)7-4-2-3-5-8(7)12(10)17/h2-6,15H,1H3,(H,18,19)/t6-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid?
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid has a molecular weight of 279.68 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoic acid is sourced from PubChem (CID 707018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).