(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C12H16N2O5 — CID 7021865

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyMALNXHYEPCSPPU-UWVGGRQHSA-N
MW268.27 g/mol
LogP-3.23
Rot. Bonds6

About (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate

(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 7021865) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID7021865
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyMALNXHYEPCSPPU-UWVGGRQHSA-N
XLogP-3.23
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-3.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 40520321
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7019953
(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 6994634
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
(2S)-2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 6992311
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 7408572
(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate
CID 7021872
(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 7016072
(2S,3R)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoate
CID 7408618
[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium
CID 6950158
(2S)-2-acetamido-3-sulfanylpropanoate;(2S)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate
CID 139248037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 7021865) is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate is [NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is MALNXHYEPCSPPU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 268.27 g/mol, XLogP of -3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 7021865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).