(2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid

C15H13NO6 — CID 169205444

IUPAC(2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C15H13NO6/c17-13(18)8-10(15(20)21)16-14(19)12-7-6-11(22-12)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1
InChIKeyCQAKRDUPESLELP-JTQLQIEISA-N
MW303.27 g/mol
LogP1.60
Rot. Bonds6

About (2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid

(2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid (PubChem CID 169205444) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is (2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid
PubChem CID169205444
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name(2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C15H13NO6/c17-13(18)8-10(15(20)21)16-14(19)12-7-6-11(22-12)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1
InChIKeyCQAKRDUPESLELP-JTQLQIEISA-N
XLogP1.60
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanedioic acid
CID 169205452
2-[[5-(4-ethylphenyl)furan-2-carbonyl]amino]butanoic acid
CID 119223716
N-(1-hydroxypropan-2-yl)-5-phenylfuran-2-carboxamide
CID 82118234
(2R)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]pentanedioic acid
CID 40814315
(2R)-2-[[5-(4-acetylphenyl)furan-2-carbonyl]amino]-4-methylpentanoic acid
CID 119363534
2-[4-[(5-phenylfuran-2-carbonyl)amino]phenyl]acetic acid
CID 59654726
benzyl (2S)-5-amino-5-oxo-2-[(5-phenylfuran-2-carbonyl)amino]pentanoate
CID 69117368
(2S)-2-[[5-(2-methoxyphenyl)furan-2-carbonyl]amino]butanoic acid
CID 170211559
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
N-(1-hydroxy-2-methylpropan-2-yl)-5-phenylfuran-2-carboxamide
CID 82121169
(2R)-4-amino-2-[(5-bromofuran-2-carbonyl)amino]-4-oxobutanoic acid
CID 30118248
4-amino-2-[(5-methylfuran-2-carbonyl)amino]-4-oxobutanoic acid
CID 43183438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid (CID 169205444) is (2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid is O=C(O)C[C@H](NC(=O)c1ccc(-c2ccccc2)o1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid?
The InChIKey is CQAKRDUPESLELP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13NO6/c17-13(18)8-10(15(20)21)16-14(19)12-7-6-11(22-12)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid?
(2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid has a molecular weight of 303.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-phenylfuran-2-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 169205444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).