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

C9H13N3O3S — CID 175665144

IUPAC(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCOC(=S)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-2-15-9(16)12-7(8(13)14)3-6-4-10-5-11-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,16)(H,13,14)/t7-/m0/s1
InChIKeyBMWIPJFWJOUFOU-ZETCQYMHSA-N
MW243.29 g/mol
LogP0.32
Rot. Bonds5

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

(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 175665144) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is (2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID175665144
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCOC(=S)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-2-15-9(16)12-7(8(13)14)3-6-4-10-5-11-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,16)(H,13,14)/t7-/m0/s1
InChIKeyBMWIPJFWJOUFOU-ZETCQYMHSA-N
XLogP0.32
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864217
(2R)-2-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869361
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869358
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
2-(3-aminopentanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864243
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18221760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 175665144) is (2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid is CCOC(=S)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is BMWIPJFWJOUFOU-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-15-9(16)12-7(8(13)14)3-6-4-10-5-11-6/h4-5,7H,2-3H2,1H3,(H,10,11)(H,12,16)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 175665144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).