(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid

C14H13NO4 — CID 98207655

IUPAC(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c1-8(6-13(17)18)15-11-7-12(16)9-4-2-3-5-10(9)14(11)19/h2-5,7-8,15H,6H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyMCOSIBAZFGDQTB-QMMMGPOBSA-N
MW259.26 g/mol
LogP1.40
Rot. Bonds4

About (3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid

(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid (PubChem CID 98207655) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid
PubChem CID98207655
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c1-8(6-13(17)18)15-11-7-12(16)9-4-2-3-5-10(9)14(11)19/h2-5,7-8,15H,6H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyMCOSIBAZFGDQTB-QMMMGPOBSA-N
XLogP1.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate
CID 134132093
2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione
CID 146335409
3-(2-propan-2-yloxyanilino)butanoic acid
CID 112510100
N-[2-(1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71480163
propan-2-yl 1,4-dioxonaphthalene-2-carboxylate
CID 134936280
ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate
CID 15186677
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
(3R)-3-(benzhydrylamino)butanoic acid
CID 69229544
(3S)-3-(naphthalen-2-ylamino)butanoic acid;hydrochloride
CID 71432857
2-(10-hydroxydecylamino)naphthalene-1,4-dione
CID 71295511
2-[(3,4-dioxonaphthalen-1-yl)amino]oxyacetic acid
CID 142672632
[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
CID 10518794

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid?
The IUPAC name of (3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid (CID 98207655) is (3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid.
What is the SMILES notation for (3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid?
The canonical SMILES for (3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid is C[C@@H](CC(=O)O)NC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of (3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid?
The InChIKey is MCOSIBAZFGDQTB-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8(6-13(17)18)15-11-7-12(16)9-4-2-3-5-10(9)14(11)19/h2-5,7-8,15H,6H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid?
(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid is sourced from PubChem (CID 98207655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).