(2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C20H22N4O4S — CID 142832385

IUPAC(2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(-c2ccc(NCc3cnc[nH]3)cc2)o1)C(=O)O
InChIInChI=1S/C20H22N4O4S/c1-29-9-8-16(20(26)27)24-19(25)18-7-6-17(28-18)13-2-4-14(5-3-13)22-11-15-10-21-12-23-15/h2-7,10,12,16,22H,8-9,11H2,1H3,(H,21,23)(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyUHWAELRWTKYMRR-INIZCTEOSA-N
MW414.49 g/mol
LogP3.22
Rot. Bonds10

About (2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 142832385) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID142832385
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name(2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(-c2ccc(NCc3cnc[nH]3)cc2)o1)C(=O)O
InChIInChI=1S/C20H22N4O4S/c1-29-9-8-16(20(26)27)24-19(25)18-7-6-17(28-18)13-2-4-14(5-3-13)22-11-15-10-21-12-23-15/h2-7,10,12,16,22H,8-9,11H2,1H3,(H,21,23)(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyUHWAELRWTKYMRR-INIZCTEOSA-N
XLogP3.22
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 142832385) is (2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(-c2ccc(NCc3cnc[nH]3)cc2)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UHWAELRWTKYMRR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-29-9-8-16(20(26)27)24-19(25)18-7-6-17(28-18)13-2-4-14(5-3-13)22-11-15-10-21-12-23-15/h2-7,10,12,16,22H,8-9,11H2,1H3,(H,21,23)(H,24,25)(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 414.49 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 142832385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).