(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid

C10H16N4O3S — CID 63959935

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
SMILESCSCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-18-3-2-12-10(17)14-8(9(15)16)4-7-5-11-6-13-7/h5-6,8H,2-4H2,1H3,(H,11,13)(H,15,16)(H2,12,14,17)/t8-/m0/s1
InChIKeyCHYRNYSRXDVYHD-QMMMGPOBSA-N
MW272.33 g/mol
LogP0.07
Rot. Bonds7

About (2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid (PubChem CID 63959935) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
PubChem CID63959935
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
SMILESCSCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-18-3-2-12-10(17)14-8(9(15)16)4-7-5-11-6-13-7/h5-6,8H,2-4H2,1H3,(H,11,13)(H,15,16)(H2,12,14,17)/t8-/m0/s1
InChIKeyCHYRNYSRXDVYHD-QMMMGPOBSA-N
XLogP0.07
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid (CID 63959935) is (2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid is CSCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid?
The InChIKey is CHYRNYSRXDVYHD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-18-3-2-12-10(17)14-8(9(15)16)4-7-5-11-6-13-7/h5-6,8H,2-4H2,1H3,(H,11,13)(H,15,16)(H2,12,14,17)/t8-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 63959935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).