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

C11H18N4O3S — CID 63958986

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
SMILESCSCCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-19-4-2-3-13-11(18)15-9(10(16)17)5-8-6-12-7-14-8/h6-7,9H,2-5H2,1H3,(H,12,14)(H,16,17)(H2,13,15,18)/t9-/m0/s1
InChIKeyHWYWWUUXCPBWCN-VIFPVBQESA-N
MW286.36 g/mol
LogP0.46
Rot. Bonds8

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

(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid (PubChem CID 63958986) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
PubChem CID63958986
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
SMILESCSCCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-19-4-2-3-13-11(18)15-9(10(16)17)5-8-6-12-7-14-8/h6-7,9H,2-5H2,1H3,(H,12,14)(H,16,17)(H2,13,15,18)/t9-/m0/s1
InChIKeyHWYWWUUXCPBWCN-VIFPVBQESA-N
XLogP0.46
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.46
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

(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63959935
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CID 65231297
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 114160258
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 83113392
3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid
CID 106431450
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 104895216
(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 104895018
(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430735
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191443
(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid (CID 63958986) is (2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid is CSCCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid?
The InChIKey is HWYWWUUXCPBWCN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-19-4-2-3-13-11(18)15-9(10(16)17)5-8-6-12-7-14-8/h6-7,9H,2-5H2,1H3,(H,12,14)(H,16,17)(H2,13,15,18)/t9-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid has a molecular weight of 286.36 g/mol, XLogP of 0.46, 8 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-(3-methylsulfanylpropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 63958986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).