2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid

C16H21NO3S — CID 43655413

IUPAC2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)CCCSc1ccccc1
InChIInChI=1S/C16H21NO3S/c18-15(17(12-16(19)20)11-13-8-9-13)7-4-10-21-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,19,20)
InChIKeyDLDAGWUGHDDCRX-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.88
Rot. Bonds9

About 2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid

2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid (PubChem CID 43655413) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid
PubChem CID43655413
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)CCCSc1ccccc1
InChIInChI=1S/C16H21NO3S/c18-15(17(12-16(19)20)11-13-8-9-13)7-4-10-21-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,19,20)
InChIKeyDLDAGWUGHDDCRX-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropylmethyl-(2-phenylsulfanylacetyl)amino]acetic acid
CID 43655362
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
2-[[(2S)-2-amino-2-phenylacetyl]-(cyclopropylmethyl)amino]acetic acid
CID 103869512
2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid
CID 60826867
N-cyclobutyl-N-(2-hydroxyethyl)-4-phenylsulfanylbutanamide
CID 102684582
2-[cyclopropylmethyl-(2-phenylmethoxyacetyl)amino]acetic acid
CID 43655474
2-[cyclopropylmethyl-[3-(4-fluorophenoxy)propanoyl]amino]acetic acid
CID 43655315
2-[(3-amino-2-phenylpropanoyl)-(cyclopropylmethyl)amino]acetic acid
CID 62878549
11-phenylsulfanylundecanoic acid
CID 4109674
2-[cyclopropylmethyl-[2-(2-fluorophenoxy)acetyl]amino]acetic acid
CID 43655608
2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid
CID 62819830
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid (CID 43655413) is 2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid is O=C(O)CN(CC1CC1)C(=O)CCCSc1ccccc1.
What is the InChIKey of 2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid?
The InChIKey is DLDAGWUGHDDCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15(17(12-16(19)20)11-13-8-9-13)7-4-10-21-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H,19,20).
What are the key properties of 2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid?
2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid has a molecular weight of 307.41 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid is sourced from PubChem (CID 43655413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).