2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid

C11H14N2O4 — CID 170184313

IUPAC2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid
SMILESNC(=O)[C@@H](N)Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H14N2O4/c12-9(11(13)16)5-7-1-3-8(4-2-7)17-6-10(14)15/h1-4,9H,5-6,12H2,(H2,13,16)(H,14,15)/t9-/m0/s1
InChIKeyOHGHZMDREOHCEX-VIFPVBQESA-N
MW238.24 g/mol
LogP-0.49
Rot. Bonds6

About 2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid

2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid (PubChem CID 170184313) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid
PubChem CID170184313
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid
SMILESNC(=O)[C@@H](N)Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H14N2O4/c12-9(11(13)16)5-7-1-3-8(4-2-7)17-6-10(14)15/h1-4,9H,5-6,12H2,(H2,13,16)(H,14,15)/t9-/m0/s1
InChIKeyOHGHZMDREOHCEX-VIFPVBQESA-N
XLogP-0.49
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-amino-3-hydroxypropyl)phenoxy]acetic acid
CID 170892009
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
(2S)-2-amino-3-(4-trimethylsilyloxyphenyl)propanamide
CID 167723544
2-[4-(3-amino-3-oxopropyl)phenoxy]acetic acid
CID 170185856
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
CID 10236117
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
CID 143703835
[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate
CID 59010907
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
2-amino-3-(4-hydroxyphenyl)propanamide;hydrobromide
CID 174991066

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid (CID 170184313) is 2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid is NC(=O)[C@@H](N)Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid?
The InChIKey is OHGHZMDREOHCEX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4/c12-9(11(13)16)5-7-1-3-8(4-2-7)17-6-10(14)15/h1-4,9H,5-6,12H2,(H2,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid?
2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid has a molecular weight of 238.24 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2,3-diamino-3-oxopropyl]phenoxy]acetic acid is sourced from PubChem (CID 170184313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).