2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid

C7H14N4O4S — CID 110192593

IUPAC2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid
SMILESNC(=O)NCCSCC(NC(N)=O)C(=O)O
InChIInChI=1S/C7H14N4O4S/c8-6(14)10-1-2-16-3-4(5(12)13)11-7(9)15/h4H,1-3H2,(H,12,13)(H3,8,10,14)(H3,9,11,15)
InChIKeyUREUNFNGDKTOMD-UHFFFAOYSA-N
MW250.28 g/mol
LogP-1.49
Rot. Bonds7

About 2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid

2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid (PubChem CID 110192593) has the molecular formula C7H14N4O4S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid
PubChem CID110192593
Molecular FormulaC7H14N4O4S
Molecular Weight250.28 g/mol
Exact Mass250.07
IUPAC Name2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid
SMILESNC(=O)NCCSCC(NC(N)=O)C(=O)O
InChIInChI=1S/C7H14N4O4S/c8-6(14)10-1-2-16-3-4(5(12)13)11-7(9)15/h4H,1-3H2,(H,12,13)(H3,8,10,14)(H3,9,11,15)
InChIKeyUREUNFNGDKTOMD-UHFFFAOYSA-N
XLogP-1.49
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,S-Diacetylcysteine
CID 65690
(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
CID 1745308
N-(Aminocarbonyl)methionine
CID 121697
N-Carbamyl-D-Methionine
CID 448878
N-(Aminocarbonyl)-L-cysteine
CID 90546
(2S)-2-acetamido-3-ethylsulfanylpropanoic acid
CID 70695244
N-Acetyl-S-(2-carboxyethyl)-L-cysteine
CID 108073
N-Acetyl-S-(propionamide)cysteine
CID 157849
S-ethyl-N-acetyl-cysteine
CID 19896458
L-Cysteine, N-acetyl-S-ethyl-
CID 147382
(2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid
CID 15487954
1-Methyl-1,3-dioxo-1lambda6-thia-2,4-diazacyclohexene-5-carboxylic acid
CID 44314381

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid?
The IUPAC name of 2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid (CID 110192593) is 2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid?
The canonical SMILES for 2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid is NC(=O)NCCSCC(NC(N)=O)C(=O)O.
What is the InChIKey of 2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid?
The InChIKey is UREUNFNGDKTOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O4S/c8-6(14)10-1-2-16-3-4(5(12)13)11-7(9)15/h4H,1-3H2,(H,12,13)(H3,8,10,14)(H3,9,11,15).
What are the key properties of 2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid?
2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid has a molecular weight of 250.28 g/mol, XLogP of -1.49, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 110192593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).