(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate

C16H12N2O7-2 — CID 7760340

IUPAC(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate
SMILESO=C([O-])C[C@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)[O-]
InChIInChI=1S/C16H14N2O7/c19-13(20)8-11(16(23)24)18-14(21)9-4-1-2-5-10(9)17-15(22)12-6-3-7-25-12/h1-7,11H,8H2,(H,17,22)(H,18,21)(H,19,20)(H,23,24)/p-2/t11-/m0/s1
InChIKeyUTIOSSOVVQHGNA-NSHDSACASA-L
MW344.28 g/mol
LogP-1.48
Rot. Bonds7

About (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate

(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate (PubChem CID 7760340) has the molecular formula C16H12N2O7-2 and a molecular weight of 344.28 g/mol. Its IUPAC name is (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate
PubChem CID7760340
Molecular FormulaC16H12N2O7-2
Molecular Weight344.28 g/mol
Exact Mass344.07
IUPAC Name(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate
SMILESO=C([O-])C[C@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)[O-]
InChIInChI=1S/C16H14N2O7/c19-13(20)8-11(16(23)24)18-14(21)9-4-1-2-5-10(9)17-15(22)12-6-3-7-25-12/h1-7,11H,8H2,(H,17,22)(H,18,21)(H,19,20)(H,23,24)/p-2/t11-/m0/s1
InChIKeyUTIOSSOVVQHGNA-NSHDSACASA-L
XLogP-1.48
TPSA151.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 7482305
(2R)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanoate
CID 7430265
(2S)-2-(furan-2-carbonylamino)butanedioate
CID 6923142
2-[[2-(furan-2-carbonylamino)benzoyl]amino]propanoate
CID 3487490
2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylbutanoate
CID 4158153
2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 5187549
(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6982398
(2S,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoate
CID 7035399
N-[2-[(propanoylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 126003002
(2R,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoic acid
CID 829507
methyl (2S,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoate
CID 7033926
N-[2-[[1-(cyclohexylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 2930202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate?
The IUPAC name of (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate (CID 7760340) is (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate.
What is the SMILES notation for (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate?
The canonical SMILES for (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate is O=C([O-])C[C@H](NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate?
The InChIKey is UTIOSSOVVQHGNA-NSHDSACASA-L. The full InChI is InChI=1S/C16H14N2O7/c19-13(20)8-11(16(23)24)18-14(21)9-4-1-2-5-10(9)17-15(22)12-6-3-7-25-12/h1-7,11H,8H2,(H,17,22)(H,18,21)(H,19,20)(H,23,24)/p-2/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate?
(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate has a molecular weight of 344.28 g/mol, XLogP of -1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate is sourced from PubChem (CID 7760340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).