(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid

C17H23NO7 — CID 67173628

IUPAC(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid
SMILESCCCc1cccc(O[C@@H](CNC(=O)O[C@@H](C)OC(C)=O)C(=O)O)c1
InChIInChI=1S/C17H23NO7/c1-4-6-13-7-5-8-14(9-13)25-15(16(20)21)10-18-17(22)24-12(3)23-11(2)19/h5,7-9,12,15H,4,6,10H2,1-3H3,(H,18,22)(H,20,21)/t12-,15-/m0/s1
InChIKeyYILZWGCMUNNSBC-WFASDCNBSA-N
MW353.37 g/mol
LogP2.11
Rot. Bonds9

About (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid

(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid (PubChem CID 67173628) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid
PubChem CID67173628
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid
SMILESCCCc1cccc(O[C@@H](CNC(=O)O[C@@H](C)OC(C)=O)C(=O)O)c1
InChIInChI=1S/C17H23NO7/c1-4-6-13-7-5-8-14(9-13)25-15(16(20)21)10-18-17(22)24-12(3)23-11(2)19/h5,7-9,12,15H,4,6,10H2,1-3H3,(H,18,22)(H,20,21)/t12-,15-/m0/s1
InChIKeyYILZWGCMUNNSBC-WFASDCNBSA-N
XLogP2.11
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid
CID 67171192
(3-propylphenyl) acetate
CID 44589271
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
(2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 67172578
2-[3-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038303
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
CID 70806504
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
[2-oxo-2-[3-(3-propylphenoxy)propylamino]ethyl] acetate
CID 71072933
2-[3-(ethylcarbamoyloxy)phenyl]acetic acid
CID 144799433
2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53288701
(2S)-2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 99132965

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid (CID 67173628) is (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid is CCCc1cccc(O[C@@H](CNC(=O)O[C@@H](C)OC(C)=O)C(=O)O)c1.
What is the InChIKey of (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid?
The InChIKey is YILZWGCMUNNSBC-WFASDCNBSA-N. The full InChI is InChI=1S/C17H23NO7/c1-4-6-13-7-5-8-14(9-13)25-15(16(20)21)10-18-17(22)24-12(3)23-11(2)19/h5,7-9,12,15H,4,6,10H2,1-3H3,(H,18,22)(H,20,21)/t12-,15-/m0/s1.
What are the key properties of (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid?
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid has a molecular weight of 353.37 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid is sourced from PubChem (CID 67173628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).