acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid

C14H24FN3O7 — CID 87647598

IUPACacetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
SMILESCC(=O)F.CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6.C2H3FO/c1-5(2)9(13)11(19)14-6(3)10(18)15-7(12(20)21)4-8(16)17;1-2(3)4/h5-7,9H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21);1H3/t6-,7-,9-;/m0./s1
InChIKeyJNXPDIVHDAQEMD-UFLZEWODSA-N
MW365.36 g/mol
LogP-0.98
Rot. Bonds8

About acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid

acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 87647598) has the molecular formula C14H24FN3O7 and a molecular weight of 365.36 g/mol. Its IUPAC name is acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Nameacetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
PubChem CID87647598
Molecular FormulaC14H24FN3O7
Molecular Weight365.36 g/mol
Exact Mass365.16
IUPAC Nameacetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
SMILESCC(=O)F.CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6.C2H3FO/c1-5(2)9(13)11(19)14-6(3)10(18)15-7(12(20)21)4-8(16)17;1-2(3)4/h5-7,9H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21);1H3/t6-,7-,9-;/m0./s1
InChIKeyJNXPDIVHDAQEMD-UFLZEWODSA-N
XLogP-0.98
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647599
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18745180
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid
CID 22703646
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 145458818
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 54546738
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
CID 22617404
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 11247800
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid
CID 18502605
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 19940779
4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 18500607
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 145069198

Frequently Asked Questions

What is the IUPAC name of acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid?
The IUPAC name of acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid (CID 87647598) is acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid.
What is the SMILES notation for acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid?
The canonical SMILES for acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid is CC(=O)F.CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is JNXPDIVHDAQEMD-UFLZEWODSA-N. The full InChI is InChI=1S/C12H21N3O6.C2H3FO/c1-5(2)9(13)11(19)14-6(3)10(18)15-7(12(20)21)4-8(16)17;1-2(3)4/h5-7,9H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21);1H3/t6-,7-,9-;/m0./s1.
What are the key properties of acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid?
acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 365.36 g/mol, XLogP of -0.98, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl fluoride;(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 87647598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).