(2S)-2-(furan-2-carbonylamino)butanedioate

C9H7NO6-2 — CID 6923142

IUPAC(2S)-2-(furan-2-carbonylamino)butanedioate
SMILESO=C([O-])C[C@H](NC(=O)c1ccco1)C(=O)[O-]
InChIInChI=1S/C9H9NO6/c11-7(12)4-5(9(14)15)10-8(13)6-2-1-3-16-6/h1-3,5H,4H2,(H,10,13)(H,11,12)(H,14,15)/p-2/t5-/m0/s1
InChIKeyYQTLEIHRDNVLQE-YFKPBYRVSA-L
MW225.16 g/mol
LogP-2.73
Rot. Bonds5

About (2S)-2-(furan-2-carbonylamino)butanedioate

(2S)-2-(furan-2-carbonylamino)butanedioate (PubChem CID 6923142) has the molecular formula C9H7NO6-2 and a molecular weight of 225.16 g/mol. Its IUPAC name is (2S)-2-(furan-2-carbonylamino)butanedioate.

Molecular Properties

Compound Name(2S)-2-(furan-2-carbonylamino)butanedioate
PubChem CID6923142
Molecular FormulaC9H7NO6-2
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name(2S)-2-(furan-2-carbonylamino)butanedioate
SMILESO=C([O-])C[C@H](NC(=O)c1ccco1)C(=O)[O-]
InChIInChI=1S/C9H9NO6/c11-7(12)4-5(9(14)15)10-8(13)6-2-1-3-16-6/h1-3,5H,4H2,(H,10,13)(H,11,12)(H,14,15)/p-2/t5-/m0/s1
InChIKeyYQTLEIHRDNVLQE-YFKPBYRVSA-L
XLogP-2.73
TPSA122.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 5-2.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanedioate
CID 7760340
(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate
CID 6942649
(2R)-2-(furan-2-carbonylamino)butanoic acid
CID 858760
(3R)-3-(4-tert-butylphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6926226
(2S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 7482305
(2R)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]butanoate
CID 7430265
2-(furan-2-carbonylamino)pent-4-enoic acid
CID 115563156
(3S)-3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6943067
3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119220848
(2R)-2-(furan-2-carbonylamino)-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 99067980
N-[4-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]furan-2-carboxamide
CID 135316074
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-2-carbonylamino)butanedioate?
The IUPAC name of (2S)-2-(furan-2-carbonylamino)butanedioate (CID 6923142) is (2S)-2-(furan-2-carbonylamino)butanedioate.
What is the SMILES notation for (2S)-2-(furan-2-carbonylamino)butanedioate?
The canonical SMILES for (2S)-2-(furan-2-carbonylamino)butanedioate is O=C([O-])C[C@H](NC(=O)c1ccco1)C(=O)[O-].
What is the InChIKey of (2S)-2-(furan-2-carbonylamino)butanedioate?
The InChIKey is YQTLEIHRDNVLQE-YFKPBYRVSA-L. The full InChI is InChI=1S/C9H9NO6/c11-7(12)4-5(9(14)15)10-8(13)6-2-1-3-16-6/h1-3,5H,4H2,(H,10,13)(H,11,12)(H,14,15)/p-2/t5-/m0/s1.
What are the key properties of (2S)-2-(furan-2-carbonylamino)butanedioate?
(2S)-2-(furan-2-carbonylamino)butanedioate has a molecular weight of 225.16 g/mol, XLogP of -2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-2-carbonylamino)butanedioate is sourced from PubChem (CID 6923142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).