3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid

C14H18ClNO3S — CID 61006968

IUPAC3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-2-16(8-7-14(18)19)13(17)10-20-9-11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyDKVWPTLTVDXWHL-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.90
Rot. Bonds8

About 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid

3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid (PubChem CID 61006968) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
PubChem CID61006968
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-2-16(8-7-14(18)19)13(17)10-20-9-11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyDKVWPTLTVDXWHL-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
2-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79387561
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]-N-propan-2-ylacetamide
CID 24657890
N,N-diethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 83518576
N,N-diethyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 60629714
2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide
CID 967739
3-[(4-chlorophenyl)methylsulfanyl]-N,N-dipropylpropanamide
CID 118680080
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785
2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
CID 55027594
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 119206308
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 61007624

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid (CID 61006968) is 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid?
The InChIKey is DKVWPTLTVDXWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-2-16(8-7-14(18)19)13(17)10-20-9-11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid?
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid has a molecular weight of 315.82 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61006968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).