(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid

C14H17FN4O4 — CID 138486023

IUPAC(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid
SMILESC/C=C(\NC(=O)c1nc(CN)ccc1F)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H17FN4O4/c1-3-10(12(20)17-7(2)14(22)23)19-13(21)11-9(15)5-4-8(6-16)18-11/h3-5,7H,6,16H2,1-2H3,(H,17,20)(H,19,21)(H,22,23)/b10-3-/t7-/m0/s1
InChIKeyBIRJSLSRRDXFNH-XXEXGREUSA-N
MW324.31 g/mol
LogP-0.10
Rot. Bonds6

About (2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid

(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid (PubChem CID 138486023) has the molecular formula C14H17FN4O4 and a molecular weight of 324.31 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid
PubChem CID138486023
Molecular FormulaC14H17FN4O4
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid
SMILESC/C=C(\NC(=O)c1nc(CN)ccc1F)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H17FN4O4/c1-3-10(12(20)17-7(2)14(22)23)19-13(21)11-9(15)5-4-8(6-16)18-11/h3-5,7H,6,16H2,1-2H3,(H,17,20)(H,19,21)(H,22,23)/b10-3-/t7-/m0/s1
InChIKeyBIRJSLSRRDXFNH-XXEXGREUSA-N
XLogP-0.10
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid
CID 162232730
(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid
CID 158112336
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
2-[[3-(4-fluorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]propanoic acid
CID 3137771
(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2257706
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565
2-[[2-(6-fluoroquinolin-2-yl)acetyl]amino]propanoic acid
CID 110490402
(E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid
CID 157399466
2-[(2,6-difluoro-3-methylbenzoyl)amino]propanoic acid
CID 82815283
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid (CID 138486023) is (2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid is C/C=C(\NC(=O)c1nc(CN)ccc1F)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid?
The InChIKey is BIRJSLSRRDXFNH-XXEXGREUSA-N. The full InChI is InChI=1S/C14H17FN4O4/c1-3-10(12(20)17-7(2)14(22)23)19-13(21)11-9(15)5-4-8(6-16)18-11/h3-5,7H,6,16H2,1-2H3,(H,17,20)(H,19,21)(H,22,23)/b10-3-/t7-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid?
(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid has a molecular weight of 324.31 g/mol, XLogP of -0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 138486023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).