(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid

C19H27NO6 — CID 66662832

IUPAC(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid
SMILESCC(C)C(=O)O[C@@H](OC(=O)Nc1ccc([C@H](C)CC(=O)O)cc1)C(C)C
InChIInChI=1S/C19H27NO6/c1-11(2)17(23)25-18(12(3)4)26-19(24)20-15-8-6-14(7-9-15)13(5)10-16(21)22/h6-9,11-13,18H,10H2,1-5H3,(H,20,24)(H,21,22)/t13-,18+/m1/s1
InChIKeyVAAARGTWEUBRPF-ACJLOTCBSA-N
MW365.43 g/mol
LogP3.99
Rot. Bonds8

About (3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid

(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid (PubChem CID 66662832) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid
PubChem CID66662832
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid
SMILESCC(C)C(=O)O[C@@H](OC(=O)Nc1ccc([C@H](C)CC(=O)O)cc1)C(C)C
InChIInChI=1S/C19H27NO6/c1-11(2)17(23)25-18(12(3)4)26-19(24)20-15-8-6-14(7-9-15)13(5)10-16(21)22/h6-9,11-13,18H,10H2,1-5H3,(H,20,24)(H,21,22)/t13-,18+/m1/s1
InChIKeyVAAARGTWEUBRPF-ACJLOTCBSA-N
XLogP3.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid
CID 113420057
3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
CID 104503052
3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
CID 104503054
3-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]butanoic acid
CID 104502997
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998
3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
CID 104903971
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
3-[4-(pentanoylamino)phenyl]butanoic acid
CID 113419992
3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid
CID 107938328

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid (CID 66662832) is (3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid is CC(C)C(=O)O[C@@H](OC(=O)Nc1ccc([C@H](C)CC(=O)O)cc1)C(C)C.
What is the InChIKey of (3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid?
The InChIKey is VAAARGTWEUBRPF-ACJLOTCBSA-N. The full InChI is InChI=1S/C19H27NO6/c1-11(2)17(23)25-18(12(3)4)26-19(24)20-15-8-6-14(7-9-15)13(5)10-16(21)22/h6-9,11-13,18H,10H2,1-5H3,(H,20,24)(H,21,22)/t13-,18+/m1/s1.
What are the key properties of (3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid?
(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid is sourced from PubChem (CID 66662832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).