(2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid

C23H22N2O5 — CID 15984990

IUPAC(2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid
SMILESO=C(CC[C@H](NCc1ccccc1)C(=O)O)NC(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C23H22N2O5/c26-21(13-12-19(23(28)29)24-15-16-5-2-1-3-6-16)25-22(27)18-10-8-17(9-11-18)20-7-4-14-30-20/h1-11,14,19,24H,12-13,15H2,(H,28,29)(H,25,26,27)/t19-/m0/s1
InChIKeyFRTDWNCQARJZST-IBGZPJMESA-N
MW406.44 g/mol
LogP3.23
Rot. Bonds9

About (2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid

(2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 15984990) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid
PubChem CID15984990
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid
SMILESO=C(CC[C@H](NCc1ccccc1)C(=O)O)NC(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C23H22N2O5/c26-21(13-12-19(23(28)29)24-15-16-5-2-1-3-6-16)25-22(27)18-10-8-17(9-11-18)20-7-4-14-30-20/h1-11,14,19,24H,12-13,15H2,(H,28,29)(H,25,26,27)/t19-/m0/s1
InChIKeyFRTDWNCQARJZST-IBGZPJMESA-N
XLogP3.23
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylphenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
CID 15984517
(2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
CID 15984182
(2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid
CID 15984317
(2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
CID 15984180
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330
[4-(furan-2-yl)phenyl]-phenylmethanone
CID 14657656
2-[[4-[4-(furan-2-carbonylamino)phenyl]benzoyl]amino]pentanedioic acid
CID 67333637
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
4-[4-(furan-2-yl)phenyl]-4-oxobutanoic acid
CID 23005243
N-[2-[(4-phenylbenzoyl)amino]ethyl]furan-2-carboxamide
CID 30797782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid (CID 15984990) is (2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid is O=C(CC[C@H](NCc1ccccc1)C(=O)O)NC(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of (2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is FRTDWNCQARJZST-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N2O5/c26-21(13-12-19(23(28)29)24-15-16-5-2-1-3-6-16)25-22(27)18-10-8-17(9-11-18)20-7-4-14-30-20/h1-11,14,19,24H,12-13,15H2,(H,28,29)(H,25,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid?
(2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 406.44 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 15984990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).