(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid

C16H24N2O5 — CID 175327393

IUPAC(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)C(N)COc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(21)13(18)9-22-11-6-4-10(5-7-11)8-12(17)14(19)20/h4-7,12-13H,8-9,17-18H2,1-3H3,(H,19,20)/t12-,13?/m0/s1
InChIKeyOMTISBJSPWZUNA-UEWDXFNNSA-N
MW324.38 g/mol
LogP0.69
Rot. Bonds7

About (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid (PubChem CID 175327393) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid
PubChem CID175327393
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)C(N)COc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(21)13(18)9-22-11-6-4-10(5-7-11)8-12(17)14(19)20/h4-7,12-13H,8-9,17-18H2,1-3H3,(H,19,20)/t12-,13?/m0/s1
InChIKeyOMTISBJSPWZUNA-UEWDXFNNSA-N
XLogP0.69
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid
CID 70088992
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid (CID 175327393) is (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid is CC(C)(C)OC(=O)C(N)COc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid?
The InChIKey is OMTISBJSPWZUNA-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-16(2,3)23-15(21)13(18)9-22-11-6-4-10(5-7-11)8-12(17)14(19)20/h4-7,12-13H,8-9,17-18H2,1-3H3,(H,19,20)/t12-,13?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid has a molecular weight of 324.38 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid is sourced from PubChem (CID 175327393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).