(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide

C9H16N4O2 — CID 68976310

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C9H16N4O2/c1-15-3-2-12-9(14)8(10)4-7-5-11-6-13-7/h5-6,8H,2-4,10H2,1H3,(H,11,13)(H,12,14)/t8-/m0/s1
InChIKeyDQUKGIGEMKLTSM-QMMMGPOBSA-N
MW212.25 g/mol
LogP-0.96
Rot. Bonds6

About (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide

(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide (PubChem CID 68976310) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide
PubChem CID68976310
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C9H16N4O2/c1-15-3-2-12-9(14)8(10)4-7-5-11-6-13-7/h5-6,8H,2-4,10H2,1H3,(H,11,13)(H,12,14)/t8-/m0/s1
InChIKeyDQUKGIGEMKLTSM-QMMMGPOBSA-N
XLogP-0.96
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide
CID 67571460
2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxybutanamide
CID 65232146
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide
CID 171776509
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
2-amino-3-(1H-imidazol-5-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 156533952
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-N-(2,3-dihydroxypropyl)-3-(1H-imidazol-5-yl)propanamide
CID 11550389
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
2-trimethylsilylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57194966

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide (CID 68976310) is (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide?
The InChIKey is DQUKGIGEMKLTSM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-15-3-2-12-9(14)8(10)4-7-5-11-6-13-7/h5-6,8H,2-4,10H2,1H3,(H,11,13)(H,12,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide?
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide has a molecular weight of 212.25 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 68976310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).