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

C15H21N3O5 — CID 7019953

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-8(16)13(20)17-9(2)14(21)18-12(15(22)23)7-10-3-5-11(19)6-4-10/h3-6,8-9,12,19H,7,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t8-,9-,12-/m0/s1
InChIKeyUGLPMYSCWHTZQU-AUTRQRHGSA-N
MW323.35 g/mol
LogP-2.70
Rot. Bonds7

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

(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 7019953) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID7019953
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-8(16)13(20)17-9(2)14(21)18-12(15(22)23)7-10-3-5-11(19)6-4-10/h3-6,8-9,12,19H,7,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t8-,9-,12-/m0/s1
InChIKeyUGLPMYSCWHTZQU-AUTRQRHGSA-N
XLogP-2.70
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-2.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 7016072
(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 6994634
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 7016104
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457659
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18745456
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
(2S)-2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 6992311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 7019953) is (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate is C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is UGLPMYSCWHTZQU-AUTRQRHGSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-8(16)13(20)17-9(2)14(21)18-12(15(22)23)7-10-3-5-11(19)6-4-10/h3-6,8-9,12,19H,7,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t8-,9-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 323.35 g/mol, XLogP of -2.70, 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-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 7019953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).