(2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid

C15H19NO6 — CID 69169012

IUPAC(2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid
SMILESCCC(=O)Oc1ccc([C@](C)(N)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C15H19NO6/c1-4-12(17)21-10-7-6-9(15(3,16)14(19)20)8-11(10)22-13(18)5-2/h6-8H,4-5,16H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyTXNBVJKSSKSDBH-HNNXBMFYSA-N
MW309.32 g/mol
LogP1.58
Rot. Bonds6

About (2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid

(2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid (PubChem CID 69169012) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid
PubChem CID69169012
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name(2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid
SMILESCCC(=O)Oc1ccc([C@](C)(N)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C15H19NO6/c1-4-12(17)21-10-7-6-9(15(3,16)14(19)20)8-11(10)22-13(18)5-2/h6-8H,4-5,16H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyTXNBVJKSSKSDBH-HNNXBMFYSA-N
XLogP1.58
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(3,4-dimethoxyphenyl)propanoic acid;hydrochloride
CID 82133157
2-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 82098466
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
2-amino-2-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 82135336
2-amino-2-(3,4-dimethylphenyl)propanoic acid
CID 24711823
[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
CID 22615901
[4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 154381864
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid
CID 90904410
(2,4-diaminophenyl) propanoate
CID 89154714
(2S)-2-amino-2-(3,4-dichlorophenyl)propanoic acid;hydrochloride
CID 68715954
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid (CID 69169012) is (2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid is CCC(=O)Oc1ccc([C@](C)(N)C(=O)O)cc1OC(=O)CC.
What is the InChIKey of (2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid?
The InChIKey is TXNBVJKSSKSDBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-4-12(17)21-10-7-6-9(15(3,16)14(19)20)8-11(10)22-13(18)5-2/h6-8H,4-5,16H2,1-3H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid?
(2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid has a molecular weight of 309.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3,4-di(propanoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 69169012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).