(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate

C11H14N2O4 — CID 6994634

IUPAC(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILES[NH3+]CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyXBGGUPMXALFZOT-SECBINFHSA-N
MW238.24 g/mol
LogP-2.59
Rot. Bonds5

About (2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate

(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 6994634) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID6994634
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILES[NH3+]CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyXBGGUPMXALFZOT-SECBINFHSA-N
XLogP-2.59
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-2.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
CID 7092603
(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 7016072
(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate
CID 6993372
(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7021865
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 40520321
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7019953
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 9292200
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
2-amino-N-[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 18682976

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of (2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate (CID 6994634) is (2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for (2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate is [NH3+]CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is XBGGUPMXALFZOT-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate?
(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 238.24 g/mol, XLogP of -2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 6994634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).