(2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate

C16H16FN2O7S-3 — CID 44629702

IUPAC(2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate
SMILESO=C([O-])CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/p-3/t11-,12-/m0/s1
InChIKeyIDTMSHGCAZPVLC-RYUDHWBXSA-K
MW399.38 g/mol
LogP-2.87
Rot. Bonds11

About (2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate

(2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate (PubChem CID 44629702) has the molecular formula C16H16FN2O7S-3 and a molecular weight of 399.38 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate
PubChem CID44629702
Molecular FormulaC16H16FN2O7S-3
Molecular Weight399.38 g/mol
Exact Mass399.07
IUPAC Name(2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate
SMILESO=C([O-])CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/p-3/t11-,12-/m0/s1
InChIKeyIDTMSHGCAZPVLC-RYUDHWBXSA-K
XLogP-2.87
TPSA161.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 5-2.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate?
The IUPAC name of (2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate (CID 44629702) is (2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate.
What is the SMILES notation for (2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate?
The canonical SMILES for (2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate is O=C([O-])CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate?
The InChIKey is IDTMSHGCAZPVLC-RYUDHWBXSA-K. The full InChI is InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/p-3/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate?
(2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate has a molecular weight of 399.38 g/mol, XLogP of -2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-carboxylato-2-[(4-fluorophenyl)methylsulfanyl]ethyl]carbamoylamino]pentanedioate is sourced from PubChem (CID 44629702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).