benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate

C17H23FN2O4 — CID 58004502

IUPACbenzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](C)CCCNC(=O)F)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23FN2O4/c1-12(7-6-10-19-17(18)23)15(21)20-13(2)16(22)24-11-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,19,23)(H,20,21)/t12-,13-/m0/s1
InChIKeyDNUDEHOWZDUAMD-STQMWFEESA-N
MW338.38 g/mol
LogP2.33
Rot. Bonds9

About benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate (PubChem CID 58004502) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate
PubChem CID58004502
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Namebenzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](C)CCCNC(=O)F)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23FN2O4/c1-12(7-6-10-19-17(18)23)15(21)20-13(2)16(22)24-11-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,19,23)(H,20,21)/t12-,13-/m0/s1
InChIKeyDNUDEHOWZDUAMD-STQMWFEESA-N
XLogP2.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate (CID 58004502) is benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate is C[C@H](NC(=O)[C@@H](C)CCCNC(=O)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate?
The InChIKey is DNUDEHOWZDUAMD-STQMWFEESA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-12(7-6-10-19-17(18)23)15(21)20-13(2)16(22)24-11-14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,19,23)(H,20,21)/t12-,13-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate has a molecular weight of 338.38 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-5-(carbonofluoridoylamino)-2-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 58004502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).