2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid

C13H17NO4 — CID 163965464

IUPAC2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid
SMILESCC1C[C@H]1Oc1cc(CC(N)C(=O)O)ccc1O
InChIInChI=1S/C13H17NO4/c1-7-4-11(7)18-12-6-8(2-3-10(12)15)5-9(14)13(16)17/h2-3,6-7,9,11,15H,4-5,14H2,1H3,(H,16,17)/t7?,9?,11-/m1/s1
InChIKeySLHXDLCNPVDYGS-LKXRVVKTSA-N
MW251.28 g/mol
LogP1.13
Rot. Bonds5

About 2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid

2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid (PubChem CID 163965464) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid
PubChem CID163965464
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid
SMILESCC1C[C@H]1Oc1cc(CC(N)C(=O)O)ccc1O
InChIInChI=1S/C13H17NO4/c1-7-4-11(7)18-12-6-8(2-3-10(12)15)5-9(14)13(16)17/h2-3,6-7,9,11,15H,4-5,14H2,1H3,(H,16,17)/t7?,9?,11-/m1/s1
InChIKeySLHXDLCNPVDYGS-LKXRVVKTSA-N
XLogP1.13
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
CID 141453550
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
CID 167659155
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117421344

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid (CID 163965464) is 2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid is CC1C[C@H]1Oc1cc(CC(N)C(=O)O)ccc1O.
What is the InChIKey of 2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid?
The InChIKey is SLHXDLCNPVDYGS-LKXRVVKTSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-4-11(7)18-12-6-8(2-3-10(12)15)5-9(14)13(16)17/h2-3,6-7,9,11,15H,4-5,14H2,1H3,(H,16,17)/t7?,9?,11-/m1/s1.
What are the key properties of 2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid?
2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 163965464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).