2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid

C14H16FNO4S — CID 146359087

IUPAC2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid
SMILESC=C(N)C(C)(Sc1cccc(F)c1C(=O)O)[C@H](C)C(=O)O
InChIInChI=1S/C14H16FNO4S/c1-7(12(17)18)14(3,8(2)16)21-10-6-4-5-9(15)11(10)13(19)20/h4-7H,2,16H2,1,3H3,(H,17,18)(H,19,20)/t7-,14?/m1/s1
InChIKeyGRCLKFVJHYLEKG-SKKCEABJSA-N
MW313.35 g/mol
LogP2.57
Rot. Bonds6

About 2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid

2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid (PubChem CID 146359087) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid
PubChem CID146359087
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid
SMILESC=C(N)C(C)(Sc1cccc(F)c1C(=O)O)[C@H](C)C(=O)O
InChIInChI=1S/C14H16FNO4S/c1-7(12(17)18)14(3,8(2)16)21-10-6-4-5-9(15)11(10)13(19)20/h4-7H,2,16H2,1,3H3,(H,17,18)(H,19,20)/t7-,14?/m1/s1
InChIKeyGRCLKFVJHYLEKG-SKKCEABJSA-N
XLogP2.57
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid?
The IUPAC name of 2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid (CID 146359087) is 2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid?
The canonical SMILES for 2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid is C=C(N)C(C)(Sc1cccc(F)c1C(=O)O)[C@H](C)C(=O)O.
What is the InChIKey of 2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid?
The InChIKey is GRCLKFVJHYLEKG-SKKCEABJSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-7(12(17)18)14(3,8(2)16)21-10-6-4-5-9(15)11(10)13(19)20/h4-7H,2,16H2,1,3H3,(H,17,18)(H,19,20)/t7-,14?/m1/s1.
What are the key properties of 2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid?
2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-amino-4-carboxy-3-methylpent-1-en-3-yl]sulfanyl-6-fluorobenzoic acid is sourced from PubChem (CID 146359087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).