2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid

C10H17N3O4S — CID 54933807

IUPAC2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid
SMILESC=CCNC(=O)NC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C10H17N3O4S/c1-2-4-12-10(17)13-8(14)6-18-5-3-7(11)9(15)16/h2,7H,1,3-6,11H2,(H,15,16)(H2,12,13,14,17)
InChIKeyUNTQFFGUPRNQQL-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.47
Rot. Bonds8

About 2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid

2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid (PubChem CID 54933807) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid
PubChem CID54933807
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid
SMILESC=CCNC(=O)NC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C10H17N3O4S/c1-2-4-12-10(17)13-8(14)6-18-5-3-7(11)9(15)16/h2,7H,1,3-6,11H2,(H,15,16)(H2,12,13,14,17)
InChIKeyUNTQFFGUPRNQQL-UHFFFAOYSA-N
XLogP-0.47
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide
CID 66232827
2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930239
2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930347
2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933473
2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 61485880
2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60929743
2-(1-hydroxypropan-2-ylsulfanyl)-N-(prop-2-enylcarbamoyl)acetamide
CID 115659453
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
N-(prop-2-enylcarbamoyl)but-3-enamide
CID 87949156
(2R)-2-amino-3-[2-(prop-2-enylcarbamoyloxy)ethylsulfanyl]propanoic acid
CID 121421833
2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid
CID 79173052
(2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid
CID 174396120

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid (CID 54933807) is 2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid is C=CCNC(=O)NC(=O)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is UNTQFFGUPRNQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-2-4-12-10(17)13-8(14)6-18-5-3-7(11)9(15)16/h2,7H,1,3-6,11H2,(H,15,16)(H2,12,13,14,17).
What are the key properties of 2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid?
2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 275.33 g/mol, XLogP of -0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 54933807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).