3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid

C13H18N2O2S — CID 115241504

IUPAC3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid
SMILESNC(CNc1ccc2c(c1)CCCS2)CC(=O)O
InChIInChI=1S/C13H18N2O2S/c14-10(7-13(16)17)8-15-11-3-4-12-9(6-11)2-1-5-18-12/h3-4,6,10,15H,1-2,5,7-8,14H2,(H,16,17)
InChIKeyBOKHCXYLQSQXSR-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.94
Rot. Bonds5

About 3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid

3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid (PubChem CID 115241504) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid
PubChem CID115241504
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid
SMILESNC(CNc1ccc2c(c1)CCCS2)CC(=O)O
InChIInChI=1S/C13H18N2O2S/c14-10(7-13(16)17)8-15-11-3-4-12-9(6-11)2-1-5-18-12/h3-4,6,10,15H,1-2,5,7-8,14H2,(H,16,17)
InChIKeyBOKHCXYLQSQXSR-UHFFFAOYSA-N
XLogP1.94
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-(3,4-dihydro-2H-thiochromen-6-ylamino)propan-2-ol
CID 115121169
N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine
CID 115198310
methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate
CID 115232712
N-(methoxymethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115258276
N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine
CID 115197135
N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115214647
5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
CID 116937871
3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
CID 116937979
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
CID 115120610
3-amino-N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butanamide
CID 115154228
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine
CID 115134491
3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide
CID 115173559

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid?
The IUPAC name of 3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid (CID 115241504) is 3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid.
What is the SMILES notation for 3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid?
The canonical SMILES for 3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid is NC(CNc1ccc2c(c1)CCCS2)CC(=O)O.
What is the InChIKey of 3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid?
The InChIKey is BOKHCXYLQSQXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c14-10(7-13(16)17)8-15-11-3-4-12-9(6-11)2-1-5-18-12/h3-4,6,10,15H,1-2,5,7-8,14H2,(H,16,17).
What are the key properties of 3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid?
3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid has a molecular weight of 266.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid is sourced from PubChem (CID 115241504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).