benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate

C17H18N2O3 — CID 54284378

IUPACbenzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cccc(N)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O3/c1-12(17(21)22-11-13-6-3-2-4-7-13)19-16(20)14-8-5-9-15(18)10-14/h2-10,12H,11,18H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyRTBKZIMWYZXPFL-LBPRGKRZSA-N
MW298.34 g/mol
LogP2.13
Rot. Bonds5

About benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate

benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate (PubChem CID 54284378) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate
PubChem CID54284378
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namebenzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cccc(N)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O3/c1-12(17(21)22-11-13-6-3-2-4-7-13)19-16(20)14-8-5-9-15(18)10-14/h2-10,12H,11,18H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyRTBKZIMWYZXPFL-LBPRGKRZSA-N
XLogP2.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate
CID 102467085
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
3-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]benzamide
CID 112687729
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
3-amino-N-(3-methyl-1-phenylbutyl)benzamide;hydrochloride
CID 119689331
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate?
The IUPAC name of benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate (CID 54284378) is benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate is C[C@H](NC(=O)c1cccc(N)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate?
The InChIKey is RTBKZIMWYZXPFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12(17(21)22-11-13-6-3-2-4-7-13)19-16(20)14-8-5-9-15(18)10-14/h2-10,12H,11,18H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate?
benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate has a molecular weight of 298.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate is sourced from PubChem (CID 54284378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).