(2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid

C23H26F3N5O5 — CID 70071041

IUPAC(2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESCC(C)COC(=O)N(NC(=O)c1cc(N=C(N)N)cc(C(F)(F)F)c1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H26F3N5O5/c1-13(2)12-36-22(35)31(18(20(33)34)8-14-6-4-3-5-7-14)30-19(32)15-9-16(23(24,25)26)11-17(10-15)29-21(27)28/h3-7,9-11,13,18H,8,12H2,1-2H3,(H,30,32)(H,33,34)(H4,27,28,29)/t18-/m0/s1
InChIKeyPMJHXWMXSXUZOR-SFHVURJKSA-N
MW509.49 g/mol
LogP3.05
Rot. Bonds8

About (2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 70071041) has the molecular formula C23H26F3N5O5 and a molecular weight of 509.49 g/mol. Its IUPAC name is (2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid
PubChem CID70071041
Molecular FormulaC23H26F3N5O5
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC Name(2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESCC(C)COC(=O)N(NC(=O)c1cc(N=C(N)N)cc(C(F)(F)F)c1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H26F3N5O5/c1-13(2)12-36-22(35)31(18(20(33)34)8-14-6-4-3-5-7-14)30-19(32)15-9-16(23(24,25)26)11-17(10-15)29-21(27)28/h3-7,9-11,13,18H,8,12H2,1-2H3,(H,30,32)(H,33,34)(H4,27,28,29)/t18-/m0/s1
InChIKeyPMJHXWMXSXUZOR-SFHVURJKSA-N
XLogP3.05
TPSA160.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 70082758
[3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate
CID 67583308
[3-(diaminomethylideneamino)-5-(trifluoromethyl)phenyl] (2S)-2-[3,3-dimethylbutanoyl(formamido)amino]-3-phenylpropanoate
CID 67583328
(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638910
(2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 176654259
ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 70082226
N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
CID 87472590
3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70070302
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
CID 162539902
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 125045170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid (CID 70071041) is (2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid is CC(C)COC(=O)N(NC(=O)c1cc(N=C(N)N)cc(C(F)(F)F)c1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is PMJHXWMXSXUZOR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F3N5O5/c1-13(2)12-36-22(35)31(18(20(33)34)8-14-6-4-3-5-7-14)30-19(32)15-9-16(23(24,25)26)11-17(10-15)29-21(27)28/h3-7,9-11,13,18H,8,12H2,1-2H3,(H,30,32)(H,33,34)(H4,27,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 509.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]-(2-methylpropoxycarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70071041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).