(2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid

C12H14F2N2O3S — CID 10017904

IUPAC(2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid
SMILESC[C@@H](N)C(=O)N[C@@H](Sc1ccc(C(F)F)cc1)C(=O)O
InChIInChI=1S/C12H14F2N2O3S/c1-6(15)10(17)16-11(12(18)19)20-8-4-2-7(3-5-8)9(13)14/h2-6,9,11H,15H2,1H3,(H,16,17)(H,18,19)/t6-,11+/m1/s1
InChIKeyUVFRIDKSSAELKA-KBUNVGBDSA-N
MW304.32 g/mol
LogP1.59
Rot. Bonds6

About (2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid

(2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid (PubChem CID 10017904) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid
PubChem CID10017904
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name(2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid
SMILESC[C@@H](N)C(=O)N[C@@H](Sc1ccc(C(F)F)cc1)C(=O)O
InChIInChI=1S/C12H14F2N2O3S/c1-6(15)10(17)16-11(12(18)19)20-8-4-2-7(3-5-8)9(13)14/h2-6,9,11H,15H2,1H3,(H,16,17)(H,18,19)/t6-,11+/m1/s1
InChIKeyUVFRIDKSSAELKA-KBUNVGBDSA-N
XLogP1.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid?
The IUPAC name of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid (CID 10017904) is (2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid is C[C@@H](N)C(=O)N[C@@H](Sc1ccc(C(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid?
The InChIKey is UVFRIDKSSAELKA-KBUNVGBDSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-6(15)10(17)16-11(12(18)19)20-8-4-2-7(3-5-8)9(13)14/h2-6,9,11H,15H2,1H3,(H,16,17)(H,18,19)/t6-,11+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid?
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid has a molecular weight of 304.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-aminopropanoyl]amino]-2-[4-(difluoromethyl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 10017904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).