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

C14H19N3O5 — CID 7016072

IUPAC(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[NH3+])C(=O)[O-]
InChIInChI=1S/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1
InChIKeyUIQGJYUEQDOODF-KWQFWETISA-N
MW309.32 g/mol
LogP-3.08
Rot. Bonds7

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

(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate (PubChem CID 7016072) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
PubChem CID7016072
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[NH3+])C(=O)[O-]
InChIInChI=1S/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1
InChIKeyUIQGJYUEQDOODF-KWQFWETISA-N
XLogP-3.08
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-3.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 6994634
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7019953
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 40520321
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 134824914
(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
CID 7092603
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 22062738
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 23195525
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
2-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid
CID 18491837
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 167132933
(2R)-2-[[(2R)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]propanoate
CID 2282482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate (CID 7016072) is (2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?
The InChIKey is UIQGJYUEQDOODF-KWQFWETISA-N. The full InChI is InChI=1S/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate?
(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate has a molecular weight of 309.32 g/mol, XLogP of -3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 7016072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).