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

C24H28N6O7 — CID 22880484

IUPAC(3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)N(C)OC(=O)[C@H](C(C)=O)N(C(=O)[C@@H](N)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C24H28N6O7/c1-14(31)20(30(17-7-5-4-6-8-17)22(34)18(25)13-19(32)33)23(35)37-29(3)24(36)28(2)16-11-9-15(10-12-16)21(26)27/h4-12,18,20H,13,25H2,1-3H3,(H3,26,27)(H,32,33)/t18-,20-/m0/s1
InChIKeyQYQGCTDAORNWMI-ICSRJNTNSA-N
MW512.52 g/mol
LogP0.71
Rot. Bonds9

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

(3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (PubChem CID 22880484) has the molecular formula C24H28N6O7 and a molecular weight of 512.52 g/mol. Its IUPAC name is (3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
PubChem CID22880484
Molecular FormulaC24H28N6O7
Molecular Weight512.52 g/mol
Exact Mass512.20
IUPAC Name(3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)N(C)OC(=O)[C@H](C(C)=O)N(C(=O)[C@@H](N)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C24H28N6O7/c1-14(31)20(30(17-7-5-4-6-8-17)22(34)18(25)13-19(32)33)23(35)37-29(3)24(36)28(2)16-11-9-15(10-12-16)21(26)27/h4-12,18,20H,13,25H2,1-3H3,(H3,26,27)(H,32,33)/t18-,20-/m0/s1
InChIKeyQYQGCTDAORNWMI-ICSRJNTNSA-N
XLogP0.71
TPSA200.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 50.71
H-Bond Donors ≤ 54
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'}

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Related Compounds

(3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 22880487
(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
(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
CID 18610669
3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
CID 160953313
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237
benzenecarboximidamide;propanoic acid
CID 159833627
methyl (3S)-3-acetamido-4-(N-[(1R)-1-[(4-carbamimidoylphenyl)carbamoylamino]-2-methoxy-2-oxoethyl]anilino)-4-oxobutanoate
CID 54287325
(3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 54183570
4-[benzyl(methyl)amino]benzenecarboximidamide;hydrochloride
CID 82240686
benzenecarboximidamide;sulfane
CID 172701796
(3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 91418224

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (CID 22880484) is (3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]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)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(N(C)C(=O)N(C)OC(=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)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
The InChIKey is QYQGCTDAORNWMI-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H28N6O7/c1-14(31)20(30(17-7-5-4-6-8-17)22(34)18(25)13-19(32)33)23(35)37-29(3)24(36)28(2)16-11-9-15(10-12-16)21(26)27/h4-12,18,20H,13,25H2,1-3H3,(H3,26,27)(H,32,33)/t18-,20-/m0/s1.
What are the key properties of (3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?
(3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid has a molecular weight of 512.52 g/mol, XLogP of 0.71, 9 rotatable bonds, 4 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)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid is sourced from PubChem (CID 22880484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).