2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid

C17H33N3O3S — CID 110184817

IUPAC2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid
SMILESNC(CSCCCCCCCCCCNC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C17H33N3O3S/c18-15(16(21)22)13-24-12-8-6-4-2-1-3-5-7-11-19-17(23)20-14-9-10-14/h14-15H,1-13,18H2,(H,21,22)(H2,19,20,23)
InChIKeyBUBCRLLWHAVQKK-UHFFFAOYSA-N
MW359.54 g/mol
LogP2.71
Rot. Bonds15

About 2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid

2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid (PubChem CID 110184817) has the molecular formula C17H33N3O3S and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid
PubChem CID110184817
Molecular FormulaC17H33N3O3S
Molecular Weight359.54 g/mol
Exact Mass359.22
IUPAC Name2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid
SMILESNC(CSCCCCCCCCCCNC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C17H33N3O3S/c18-15(16(21)22)13-24-12-8-6-4-2-1-3-5-7-11-19-17(23)20-14-9-10-14/h14-15H,1-13,18H2,(H,21,22)(H2,19,20,23)
InChIKeyBUBCRLLWHAVQKK-UHFFFAOYSA-N
XLogP2.71
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid (CID 110184817) is 2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid is NC(CSCCCCCCCCCCNC(=O)NC1CC1)C(=O)O.
What is the InChIKey of 2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid?
The InChIKey is BUBCRLLWHAVQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3S/c18-15(16(21)22)13-24-12-8-6-4-2-1-3-5-7-11-19-17(23)20-14-9-10-14/h14-15H,1-13,18H2,(H,21,22)(H2,19,20,23).
What are the key properties of 2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid?
2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid has a molecular weight of 359.54 g/mol, XLogP of 2.71, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[10-(cyclopropylcarbamoylamino)decylsulfanyl]propanoic acid is sourced from PubChem (CID 110184817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).