(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid

C19H27NO7 — CID 67171192

IUPAC(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid
SMILESCCCc1cccc(O[C@@H](CNC(=O)O[C@@H](OC(C)=O)C(C)C)C(=O)O)c1
InChIInChI=1S/C19H27NO7/c1-5-7-14-8-6-9-15(10-14)26-16(17(22)23)11-20-19(24)27-18(12(2)3)25-13(4)21/h6,8-10,12,16,18H,5,7,11H2,1-4H3,(H,20,24)(H,22,23)/t16-,18+/m0/s1
InChIKeyMOHBESJQTLVMOI-FUHWJXTLSA-N
MW381.43 g/mol
LogP2.74
Rot. Bonds10

About (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid

(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid (PubChem CID 67171192) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid
PubChem CID67171192
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid
SMILESCCCc1cccc(O[C@@H](CNC(=O)O[C@@H](OC(C)=O)C(C)C)C(=O)O)c1
InChIInChI=1S/C19H27NO7/c1-5-7-14-8-6-9-15(10-14)26-16(17(22)23)11-20-19(24)27-18(12(2)3)25-13(4)21/h6,8-10,12,16,18H,5,7,11H2,1-4H3,(H,20,24)(H,22,23)/t16-,18+/m0/s1
InChIKeyMOHBESJQTLVMOI-FUHWJXTLSA-N
XLogP2.74
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.74
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-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid
CID 67173628
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid
CID 67171014
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 67171883
(3-propylphenyl) acetate
CID 44589271
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
(2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
CID 67172426
2-[3-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038303
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
CID 87295318
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid (CID 67171192) is (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid is CCCc1cccc(O[C@@H](CNC(=O)O[C@@H](OC(C)=O)C(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid?
The InChIKey is MOHBESJQTLVMOI-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H27NO7/c1-5-7-14-8-6-9-15(10-14)26-16(17(22)23)11-20-19(24)27-18(12(2)3)25-13(4)21/h6,8-10,12,16,18H,5,7,11H2,1-4H3,(H,20,24)(H,22,23)/t16-,18+/m0/s1.
What are the key properties of (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid?
(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid is sourced from PubChem (CID 67171192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).