(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

C15H17N3O4 — CID 103696680

IUPAC(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCn1cncc1[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17N3O4/c1-18-10-16-8-13(18)12(7-14(19)20)17-15(21)22-9-11-5-3-2-4-6-11/h2-6,8,10,12H,7,9H2,1H3,(H,17,21)(H,19,20)/t12-/m1/s1
InChIKeyBJFDLIAUBKTIEV-GFCCVEGCSA-N
MW303.32 g/mol
LogP1.86
Rot. Bonds6

About (3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103696680) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is (3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103696680
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCn1cncc1[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17N3O4/c1-18-10-16-8-13(18)12(7-14(19)20)17-15(21)22-9-11-5-3-2-4-6-11/h2-6,8,10,12H,7,9H2,1H3,(H,17,21)(H,19,20)/t12-/m1/s1
InChIKeyBJFDLIAUBKTIEV-GFCCVEGCSA-N
XLogP1.86
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696724
(3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696699
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 103696681
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 102841436
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 103696680) is (3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is Cn1cncc1[C@@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is BJFDLIAUBKTIEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-18-10-16-8-13(18)12(7-14(19)20)17-15(21)22-9-11-5-3-2-4-6-11/h2-6,8,10,12H,7,9H2,1H3,(H,17,21)(H,19,20)/t12-/m1/s1.
What are the key properties of (3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103696680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).