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

C17H21N3O4 — CID 103696724

IUPAC(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cncc1[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21N3O4/c1-2-8-20-12-18-10-15(20)14(9-16(21)22)19-17(23)24-11-13-6-4-3-5-7-13/h3-7,10,12,14H,2,8-9,11H2,1H3,(H,19,23)(H,21,22)/t14-/m1/s1
InChIKeyQIYGAUSDLHZZAO-CQSZACIVSA-N
MW331.37 g/mol
LogP2.74
Rot. Bonds8

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

(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid (PubChem CID 103696724) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
PubChem CID103696724
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cncc1[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21N3O4/c1-2-8-20-12-18-10-15(20)14(9-16(21)22)19-17(23)24-11-13-6-4-3-5-7-13/h3-7,10,12,14H,2,8-9,11H2,1H3,(H,19,23)(H,21,22)/t14-/m1/s1
InChIKeyQIYGAUSDLHZZAO-CQSZACIVSA-N
XLogP2.74
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696699
(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696680
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 103696681
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid?
The IUPAC name of (3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid (CID 103696724) is (3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid?
The canonical SMILES for (3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid is CCCn1cncc1[C@@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid?
The InChIKey is QIYGAUSDLHZZAO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-8-20-12-18-10-15(20)14(9-16(21)22)19-17(23)24-11-13-6-4-3-5-7-13/h3-7,10,12,14H,2,8-9,11H2,1H3,(H,19,23)(H,21,22)/t14-/m1/s1.
What are the key properties of (3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid?
(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 103696724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).