(2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C14H22N4O3 — CID 104895316

IUPAC(2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC1CCC(C)N1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H22N4O3/c1-3-11-5-4-9(2)18(11)14(21)17-12(13(19)20)6-10-7-15-8-16-10/h7-9,11-12H,3-6H2,1-2H3,(H,15,16)(H,17,21)(H,19,20)/t9?,11?,12-/m1/s1
InChIKeyILJCDCQVXUQXDP-QEWOUOOISA-N
MW294.36 g/mol
LogP1.38
Rot. Bonds5

About (2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104895316) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is (2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104895316
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name(2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC1CCC(C)N1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H22N4O3/c1-3-11-5-4-9(2)18(11)14(21)17-12(13(19)20)6-10-7-15-8-16-10/h7-9,11-12H,3-6H2,1-2H3,(H,15,16)(H,17,21)(H,19,20)/t9?,11?,12-/m1/s1
InChIKeyILJCDCQVXUQXDP-QEWOUOOISA-N
XLogP1.38
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864278
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61209208
(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894982
(2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]butanedioic acid
CID 83220541
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylazepane-1-carbonyl)amino]propanoic acid
CID 104895227
(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61189713
(2S)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62122922
(2R)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895165
(2R)-2-[(2,5-dimethylmorpholine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895016
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62944009
3-(1H-imidazol-5-yl)-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 61188935
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104895316) is (2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC1CCC(C)N1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is ILJCDCQVXUQXDP-QEWOUOOISA-N. The full InChI is InChI=1S/C14H22N4O3/c1-3-11-5-4-9(2)18(11)14(21)17-12(13(19)20)6-10-7-15-8-16-10/h7-9,11-12H,3-6H2,1-2H3,(H,15,16)(H,17,21)(H,19,20)/t9?,11?,12-/m1/s1.
What are the key properties of (2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 294.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104895316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).