(3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid

C22H24N6O6S — CID 22880487

IUPAC(3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=S)NOC(=O)[C@H](C(C)=O)N(C(=O)[C@@H](N)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H24N6O6S/c1-12(29)18(28(15-5-3-2-4-6-15)20(32)16(23)11-17(30)31)21(33)34-27-22(35)26-14-9-7-13(8-10-14)19(24)25/h2-10,16,18H,11,23H2,1H3,(H3,24,25)(H,30,31)(H2,26,27,35)/t16-,18-/m0/s1
InChIKeyKZKWLENIGSTXQC-WMZOPIPTSA-N
MW500.54 g/mol
LogP0.51
Rot. Bonds9

About (3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid

(3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (PubChem CID 22880487) has the molecular formula C22H24N6O6S and a molecular weight of 500.54 g/mol. Its IUPAC name is (3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
PubChem CID22880487
Molecular FormulaC22H24N6O6S
Molecular Weight500.54 g/mol
Exact Mass500.15
IUPAC Name(3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=S)NOC(=O)[C@H](C(C)=O)N(C(=O)[C@@H](N)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H24N6O6S/c1-12(29)18(28(15-5-3-2-4-6-15)20(32)16(23)11-17(30)31)21(33)34-27-22(35)26-14-9-7-13(8-10-14)19(24)25/h2-10,16,18H,11,23H2,1H3,(H3,24,25)(H,30,31)(H2,26,27,35)/t16-,18-/m0/s1
InChIKeyKZKWLENIGSTXQC-WMZOPIPTSA-N
XLogP0.51
TPSA200.93 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 22880484
(3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 54259814
(3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-(4-carbamimidoylphenyl)-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 57159183
methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate
CID 54287325
(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
CID 18610669
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
benzenecarboximidamide;propanoic acid
CID 159833627
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
CID 143855441
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (CID 22880487) is (3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(NC(=S)NOC(=O)[C@H](C(C)=O)N(C(=O)[C@@H](N)CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of (3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
The InChIKey is KZKWLENIGSTXQC-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H24N6O6S/c1-12(29)18(28(15-5-3-2-4-6-15)20(32)16(23)11-17(30)31)21(33)34-27-22(35)26-14-9-7-13(8-10-14)19(24)25/h2-10,16,18H,11,23H2,1H3,(H3,24,25)(H,30,31)(H2,26,27,35)/t16-,18-/m0/s1.
What are the key properties of (3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
(3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid has a molecular weight of 500.54 g/mol, XLogP of 0.51, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid is sourced from PubChem (CID 22880487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).