methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate

C11H15N3O4 — CID 110480708

IUPACmethyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(N)CO)c(N)c1
InChIInChI=1S/C11H15N3O4/c1-18-11(17)6-2-3-9(7(12)4-6)14-10(16)8(13)5-15/h2-4,8,15H,5,12-13H2,1H3,(H,14,16)
InChIKeyXFVUMBFFTLKCGY-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.69
Rot. Bonds4

About methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate

methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate (PubChem CID 110480708) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate
PubChem CID110480708
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(N)CO)c(N)c1
InChIInChI=1S/C11H15N3O4/c1-18-11(17)6-2-3-9(7(12)4-6)14-10(16)8(13)5-15/h2-4,8,15H,5,12-13H2,1H3,(H,14,16)
InChIKeyXFVUMBFFTLKCGY-UHFFFAOYSA-N
XLogP-0.69
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(2-ethylbutanoylamino)benzoate
CID 110481379
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-(3-methoxypropanoylamino)benzoate
CID 110480525
methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
CID 107568716
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
methyl 3-(2-aminopentanoylamino)-4-methylbenzoate;hydrochloride
CID 119265257
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate
CID 61179435
methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
CID 119278003
4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
CID 64896803
methyl 3-amino-4-(furan-2-carbonylamino)benzoate
CID 110481051
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate (CID 110480708) is methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C(N)CO)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate?
The InChIKey is XFVUMBFFTLKCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-18-11(17)6-2-3-9(7(12)4-6)14-10(16)8(13)5-15/h2-4,8,15H,5,12-13H2,1H3,(H,14,16).
What are the key properties of methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate?
methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate has a molecular weight of 253.26 g/mol, XLogP of -0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate is sourced from PubChem (CID 110480708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).