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

C16H19N3O4 — CID 103696699

IUPAC(3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCn1cncc1[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O4/c1-2-19-11-17-9-14(19)13(8-15(20)21)18-16(22)23-10-12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10H2,1H3,(H,18,22)(H,20,21)/t13-/m1/s1
InChIKeyNKIQJWNNNUQGHK-CYBMUJFWSA-N
MW317.34 g/mol
LogP2.35
Rot. Bonds7

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

(3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103696699) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is (3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103696699
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name(3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCn1cncc1[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O4/c1-2-19-11-17-9-14(19)13(8-15(20)21)18-16(22)23-10-12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10H2,1H3,(H,18,22)(H,20,21)/t13-/m1/s1
InChIKeyNKIQJWNNNUQGHK-CYBMUJFWSA-N
XLogP2.35
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.35
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-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696680
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
2-(benzylamino)-2-(3-ethylimidazol-4-yl)ethanol
CID 66133933
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid
CID 66133349

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 103696699) is (3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is CCn1cncc1[C@@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is NKIQJWNNNUQGHK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-19-11-17-9-14(19)13(8-15(20)21)18-16(22)23-10-12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10H2,1H3,(H,18,22)(H,20,21)/t13-/m1/s1.
What are the key properties of (3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 317.34 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103696699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).