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

C10H18N4OS — CID 171776509

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide
SMILESCSCCCNC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C10H18N4OS/c1-16-4-2-3-13-10(15)9(11)5-8-6-12-7-14-8/h6-7,9H,2-5,11H2,1H3,(H,12,14)(H,13,15)/t9-/m0/s1
InChIKeyFRQVORMBPOCYEI-VIFPVBQESA-N
MW242.35 g/mol
LogP0.15
Rot. Bonds7

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

(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide (PubChem CID 171776509) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide
PubChem CID171776509
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide
SMILESCSCCCNC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C10H18N4OS/c1-16-4-2-3-13-10(15)9(11)5-8-6-12-7-14-8/h6-7,9H,2-5,11H2,1H3,(H,12,14)(H,13,15)/t9-/m0/s1
InChIKeyFRQVORMBPOCYEI-VIFPVBQESA-N
XLogP0.15
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 50.15
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
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide
CID 68976310
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 20673262
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
CID 63958986
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221460
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 145455910
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanamide
CID 23382109
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide (CID 171776509) is (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide is CSCCCNC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide?
The InChIKey is FRQVORMBPOCYEI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18N4OS/c1-16-4-2-3-13-10(15)9(11)5-8-6-12-7-14-8/h6-7,9H,2-5,11H2,1H3,(H,12,14)(H,13,15)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide?
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide has a molecular weight of 242.35 g/mol, XLogP of 0.15, 7 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-(3-methylsulfanylpropyl)propanamide is sourced from PubChem (CID 171776509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).